Identification code | jb210121_1_1 |
Empirical formula | C13H13BF3NO3 |
Formula weight | 299.05 |
Temperature/K | 100.0(1) |
Crystal system | triclinic |
Space group | P-1 |
a/Å | 7.6684(2) |
b/Å | 9.2792(2) |
c/Å | 18.6002(6) |
α/° | 85.355(2) |
β/° | 87.229(2) |
γ/° | 84.797(2) |
Volume/Å3 | 1312.62(6) |
Z | 4 |
ρcalcg/cm3 | 1.513 |
μ/mm‑1 | 1.157 |
F(000) | 616.0 |
Crystal size/mm3 | 0.148 × 0.11 × 0.042 |
Radiation | Cu Kα (λ = 1.54184) |
2Θ range for data collection/° | 4.77 to 159.746 |
Index ranges | -9 ≤ h ≤ 9, -11 ≤ k ≤ 11, -23 ≤ l ≤ 23 |
Reflections collected | 6292 |
Independent reflections | 6292 [Rint = 0.0310, Rsigma = 0.0229] |
Data/restraints/parameters | 6292/2/388 |
Goodness-of-fit on F2 | 1.137 |
Final R indexes [I>=2σ (I)] | R1 = 0.0590, wR2 = 0.1794 |
Final R indexes [all data] | R1 = 0.0740, wR2 = 0.2352 |
Largest diff. peak/hole / e Å-3 | 0.48/-0.48 |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
F3A | 1717(3) | 9046(2) | -2290.7(10) | 32.9(5) |
F1A | -1055(3) | 8390(3) | -2363.9(11) | 37.7(5) |
F3B | 3347(3) | 2800(2) | 7395.7(11) | 37.2(5) |
F2A | -633(4) | 10637(2) | -2036.7(11) | 47.7(7) |
F1B | 6180(3) | 3340(3) | 7379.4(12) | 45.9(6) |
O2B | 8699(3) | -1324(2) | 4343.0(12) | 25.2(5) |
O2A | 3626(3) | 3452(2) | 738.7(12) | 25.1(5) |
O1B | 4510(3) | 4254(2) | 5692.2(12) | 25.3(5) |
O3A | 6033(3) | 1018(2) | 873.7(12) | 26.6(5) |
O1A | -419(3) | 9367(2) | -633.4(12) | 25.1(5) |
F2B | 4013(4) | 5112(2) | 7092.4(12) | 51.2(7) |
O3B | 11161(3) | -3711(2) | 4159.3(12) | 25.8(5) |
N1A | 1470(3) | 7587(3) | 306.2(14) | 20.9(5) |
N1B | 6461(3) | 2692(3) | 4758.6(13) | 21.8(5) |
C6B | 7214(4) | 214(3) | 5146.7(16) | 22.0(6) |
C6A | 2281(4) | 5212(3) | -67.4(16) | 20.4(6) |
C7B | 6424(4) | 1585(3) | 5294.9(15) | 20.4(6) |
C4A | 1703(4) | 4607(4) | -1265.4(17) | 25.1(6) |
C8B | 8040(4) | 23(3) | 4448.4(16) | 21.4(6) |
C7A | 1525(4) | 6631(3) | -222.2(16) | 21.4(6) |
C3B | 5647(4) | 668(3) | 6505.8(16) | 24.2(6) |
C2A | 843(4) | 7059(3) | -915.9(15) | 21.5(6) |
C10A | 2162(4) | 7235(3) | 948.3(16) | 22.6(6) |
C5A | 2367(4) | 4192(3) | -600.2(16) | 22.5(6) |
C10B | 7258(4) | 2527(4) | 4114.1(16) | 24.7(6) |
C8A | 2992(4) | 4824(3) | 627.7(17) | 22.6(6) |
C3A | 987(4) | 6035(4) | -1425.1(16) | 23.4(6) |
C5B | 7156(4) | -948(3) | 5687.7(17) | 23.5(6) |
C1A | 83(4) | 8580(3) | -1120.5(16) | 23.0(6) |
C1B | 4867(4) | 3308(3) | 6186.9(16) | 21.0(6) |
C2B | 5628(4) | 1827(3) | 5991.4(16) | 21.3(6) |
C9B | 8085(4) | 1208(3) | 3940.0(16) | 23.5(6) |
C9A | 2948(4) | 5861(4) | 1128.9(17) | 24.5(6) |
C11B | 9540(4) | -1598(3) | 3637.9(16) | 23.8(6) |
C11A | 4347(4) | 2947(3) | 1426.8(16) | 24.7(6) |
C4B | 6373(4) | -722(3) | 6351.5(17) | 25.8(7) |
C12B | 9935(4) | -3209(4) | 3629.5(17) | 26.0(7) |
C12A | 4738(4) | 1332(4) | 1427.4(18) | 26.9(7) |
C13A | 6341(5) | -506(4) | 817(2) | 31.7(7) |
C13B | 11474(5) | -5254(4) | 4200(2) | 32.2(7) |
B1B | 4601(5) | 3660(4) | 7045.6(19) | 26.7(7) |
B1A | 27(5) | 9193(4) | -1980(2) | 27.4(7) |
Atom | U11 | U22 | U33 | U23 | U13 | U12 |
---|---|---|---|---|---|---|
F3A | 32.5(11) | 42.2(12) | 23.2(9) | -0.9(8) | 1.4(8) | -2.1(9) |
F1A | 34.9(11) | 50.7(13) | 27.1(10) | -1.5(9) | -7.3(8) | 0.0(10) |
F3B | 44.0(12) | 39.2(12) | 28.1(10) | -7.4(8) | 9.5(9) | -4.6(10) |
F2A | 76.3(18) | 32.7(12) | 27.4(10) | 3.8(8) | 5.5(10) | 22.6(11) |
F1B | 39.8(13) | 68.6(16) | 32.1(11) | -18.7(11) | -8.2(9) | -2.5(11) |
O2B | 28.8(12) | 20.7(11) | 25.8(11) | -5.3(8) | 1.5(9) | 0.2(9) |
O2A | 29.0(12) | 20.8(11) | 24.9(11) | -0.8(8) | -4.4(9) | 1.9(9) |
O1B | 27.7(12) | 19.5(10) | 28.1(11) | -1.5(8) | 1.2(9) | -0.3(9) |
O3A | 26.7(12) | 21.1(11) | 31.5(12) | -1.7(9) | 2.9(9) | -2.1(9) |
O1A | 27.8(12) | 23.2(11) | 24.0(10) | -5.2(8) | -1.5(8) | 1.9(9) |
F2B | 96(2) | 25.0(11) | 29.8(11) | -6.6(8) | 5.5(12) | 9.4(12) |
O3B | 23.0(11) | 19.3(11) | 34.8(12) | -3.4(9) | -6.6(9) | 3.3(9) |
N1A | 19.3(12) | 20.2(12) | 23.3(12) | -4.2(10) | 1.5(9) | -1.0(10) |
N1B | 24.6(13) | 20.5(12) | 20.7(12) | -3.8(9) | 0.0(10) | -1.9(10) |
C6B | 21.7(14) | 19.8(14) | 24.6(14) | -0.9(11) | -5.0(11) | -1.6(11) |
C6A | 18.8(14) | 21.5(14) | 20.7(13) | -1.7(11) | -0.9(10) | -0.2(11) |
C7B | 20.9(14) | 23.1(14) | 17.6(13) | -1.6(11) | -5.5(10) | -1.0(12) |
C4A | 26.9(16) | 24.7(15) | 24.0(14) | -7.0(12) | -0.2(12) | 0.5(12) |
C8B | 21.0(14) | 20.0(14) | 22.6(14) | -3.2(11) | -2.9(11) | 3.1(11) |
C7A | 21.4(14) | 21.7(15) | 21.4(14) | -4.7(11) | 0.0(11) | -1.3(12) |
C3B | 26.4(16) | 24.2(15) | 22.0(14) | -0.2(11) | -2.3(11) | -2.8(12) |
C2A | 22.8(14) | 24.3(15) | 17.5(13) | -1.8(11) | 0.4(11) | -2.3(12) |
C10A | 26.0(15) | 18.9(14) | 23.0(14) | -5.4(11) | 1.7(11) | -1.8(12) |
C5A | 21.3(14) | 21.9(14) | 23.8(14) | -3.2(11) | -0.4(11) | 1.5(11) |
C10B | 26.1(16) | 25.4(15) | 22.1(14) | -0.2(11) | -0.1(11) | -1.1(12) |
C8A | 19.1(14) | 21.3(15) | 27.0(15) | -2.2(11) | 2.7(11) | -0.2(12) |
C3A | 23.8(15) | 27.7(16) | 18.8(13) | -4.5(11) | -0.8(11) | 0.1(12) |
C5B | 23.7(15) | 18.8(14) | 27.5(15) | -2.0(11) | -3.2(12) | 2.4(12) |
C1A | 22.0(15) | 23.1(15) | 24.2(14) | -3.2(11) | -1.5(11) | -2.3(12) |
C1B | 23.2(14) | 17.9(14) | 21.9(13) | -0.7(11) | -3.7(11) | -1.3(11) |
C2B | 20.1(14) | 19.2(14) | 25.3(14) | -2.8(11) | -5.6(11) | -1.6(11) |
C9B | 26.5(16) | 21.8(15) | 21.4(14) | -2.3(11) | 2.0(11) | 1.7(12) |
C9A | 24.3(15) | 26.6(16) | 23.2(14) | -2.8(12) | -4.1(11) | -3.6(12) |
C11B | 29.4(16) | 19.4(14) | 22.1(14) | -3.5(11) | 0.7(12) | 0.9(12) |
C11A | 27.3(16) | 23.7(15) | 22.6(14) | -0.9(11) | -4.3(12) | 1.5(12) |
C4B | 29.6(17) | 20.4(14) | 26.9(15) | 1.2(11) | -4.0(12) | -0.8(12) |
C12B | 23.8(15) | 27.7(16) | 26.8(15) | -5.8(12) | -2.3(12) | 0.0(13) |
C12A | 23.1(15) | 26.6(16) | 30.5(16) | 0.2(12) | 2.2(12) | -3.3(13) |
C13A | 30.3(17) | 21.5(16) | 43.5(19) | -6.8(13) | 4.0(14) | -3.0(13) |
C13B | 28.1(17) | 21.7(16) | 47(2) | -1.3(14) | -5.3(14) | -2.4(13) |
B1B | 32.2(19) | 23.9(17) | 23.5(16) | -5.8(13) | -1.8(14) | 3.7(15) |
B1A | 30.1(19) | 26.9(18) | 23.7(16) | -0.8(13) | 0.3(13) | 4.4(15) |
Atom | Atom | Length/Å | Atom | Atom | Length/Å | |
---|---|---|---|---|---|---|
F3A | B1A | 1.393(4) | C6B | C5B | 1.416(4) | |
F1A | B1A | 1.417(4) | C6A | C7A | 1.403(4) | |
F3B | B1B | 1.407(5) | C6A | C5A | 1.420(4) | |
F2A | B1A | 1.386(4) | C6A | C8A | 1.434(4) | |
F1B | B1B | 1.385(4) | C7B | C2B | 1.431(4) | |
O2B | C8B | 1.331(4) | C4A | C5A | 1.374(4) | |
O2B | C11B | 1.464(4) | C4A | C3A | 1.402(5) | |
O2A | C8A | 1.325(4) | C8B | C9B | 1.393(4) | |
O2A | C11A | 1.445(4) | C7A | C2A | 1.429(4) | |
O1B | C1B | 1.242(4) | C3B | C2B | 1.380(4) | |
O3A | C12A | 1.425(4) | C3B | C4B | 1.404(4) | |
O3A | C13A | 1.424(4) | C2A | C3A | 1.389(4) | |
O1A | C1A | 1.235(4) | C2A | C1A | 1.504(4) | |
F2B | B1B | 1.389(4) | C10A | C9A | 1.383(4) | |
O3B | C12B | 1.417(4) | C10B | C9B | 1.381(4) | |
O3B | C13B | 1.427(4) | C8A | C9A | 1.390(4) | |
N1A | C7A | 1.373(4) | C5B | C4B | 1.370(5) | |
N1A | C10A | 1.334(4) | C1A | B1A | 1.655(5) | |
N1B | C7B | 1.374(4) | C1B | C2B | 1.509(4) | |
N1B | C10B | 1.333(4) | C1B | B1B | 1.655(4) | |
C6B | C7B | 1.401(4) | C11B | C12B | 1.500(4) | |
C6B | C8B | 1.434(4) | C11A | C12A | 1.501(4) |
Atom | Atom | Atom | Angle/˚ | Atom | Atom | Atom | Angle/˚ | |
---|---|---|---|---|---|---|---|---|
C8B | O2B | C11B | 118.0(2) | C9A | C8A | C6A | 119.6(3) | |
C8A | O2A | C11A | 119.4(2) | C2A | C3A | C4A | 122.0(3) | |
C13A | O3A | C12A | 111.0(2) | C4B | C5B | C6B | 120.3(3) | |
C12B | O3B | C13B | 111.2(2) | O1A | C1A | C2A | 118.5(3) | |
C10A | N1A | C7A | 122.6(3) | O1A | C1A | B1A | 121.4(3) | |
C10B | N1B | C7B | 122.9(3) | C2A | C1A | B1A | 120.1(3) | |
C7B | C6B | C8B | 119.1(3) | O1B | C1B | C2B | 118.6(3) | |
C7B | C6B | C5B | 119.1(3) | O1B | C1B | B1B | 121.5(3) | |
C5B | C6B | C8B | 121.9(3) | C2B | C1B | B1B | 119.9(3) | |
C7A | C6A | C5A | 120.1(3) | C7B | C2B | C1B | 122.2(3) | |
C7A | C6A | C8A | 119.0(3) | C3B | C2B | C7B | 118.0(3) | |
C5A | C6A | C8A | 120.9(3) | C3B | C2B | C1B | 119.7(3) | |
N1B | C7B | C6B | 118.3(3) | C10B | C9B | C8B | 118.7(3) | |
N1B | C7B | C2B | 121.1(3) | C10A | C9A | C8A | 118.6(3) | |
C6B | C7B | C2B | 120.6(3) | O2B | C11B | C12B | 107.0(2) | |
C5A | C4A | C3A | 120.4(3) | O2A | C11A | C12A | 107.3(2) | |
O2B | C8B | C6B | 115.2(3) | C5B | C4B | C3B | 120.3(3) | |
O2B | C8B | C9B | 125.3(3) | O3B | C12B | C11B | 109.8(2) | |
C9B | C8B | C6B | 119.5(3) | O3A | C12A | C11A | 109.1(3) | |
N1A | C7A | C6A | 118.4(3) | F3B | B1B | C1B | 110.0(3) | |
N1A | C7A | C2A | 121.3(3) | F1B | B1B | F3B | 108.9(3) | |
C6A | C7A | C2A | 120.3(3) | F1B | B1B | F2B | 110.5(3) | |
C2B | C3B | C4B | 121.6(3) | F1B | B1B | C1B | 109.2(3) | |
C7A | C2A | C1A | 122.5(3) | F2B | B1B | F3B | 108.6(3) | |
C3A | C2A | C7A | 117.7(3) | F2B | B1B | C1B | 109.7(3) | |
C3A | C2A | C1A | 119.7(3) | F3A | B1A | F1A | 108.2(3) | |
N1A | C10A | C9A | 121.7(3) | F3A | B1A | C1A | 109.0(3) | |
C4A | C5A | C6A | 119.4(3) | F1A | B1A | C1A | 111.0(3) | |
N1B | C10B | C9B | 121.6(3) | F2A | B1A | F3A | 110.3(3) | |
O2A | C8A | C6A | 115.2(3) | F2A | B1A | F1A | 108.4(3) | |
O2A | C8A | C9A | 125.2(3) | F2A | B1A | C1A | 110.0(3) |
A | B | C | D | Angle/˚ | A | B | C | D | Angle/˚ | |
---|---|---|---|---|---|---|---|---|---|---|
O2B | C8B | C9B | C10B | 176.4(3) | C7A | C2A | C1A | B1A | 156.3(3) | |
O2B | C11B | C12B | O3B | -63.9(3) | C2A | C1A | B1A | F3A | -55.7(4) | |
O2A | C8A | C9A | C10A | -176.7(3) | C2A | C1A | B1A | F1A | 63.4(4) | |
O2A | C11A | C12A | O3A | 62.9(3) | C2A | C1A | B1A | F2A | -176.7(3) | |
O1B | C1B | C2B | C7B | 18.8(4) | C10A | N1A | C7A | C6A | 2.5(4) | |
O1B | C1B | C2B | C3B | -164.5(3) | C10A | N1A | C7A | C2A | -177.2(3) | |
O1B | C1B | B1B | F3B | 117.3(3) | C5A | C6A | C7A | N1A | -179.8(3) | |
O1B | C1B | B1B | F1B | -123.3(3) | C5A | C6A | C7A | C2A | -0.1(4) | |
O1B | C1B | B1B | F2B | -2.0(4) | C5A | C6A | C8A | O2A | -3.5(4) | |
O1A | C1A | B1A | F3A | 121.1(3) | C5A | C6A | C8A | C9A | 177.5(3) | |
O1A | C1A | B1A | F1A | -119.8(3) | C5A | C4A | C3A | C2A | -3.1(5) | |
O1A | C1A | B1A | F2A | 0.1(4) | C10B | N1B | C7B | C6B | -2.0(4) | |
N1A | C7A | C2A | C3A | 178.6(3) | C10B | N1B | C7B | C2B | 176.9(3) | |
N1A | C7A | C2A | C1A | 2.1(5) | C8A | O2A | C11A | C12A | 172.8(3) | |
N1A | C10A | C9A | C8A | -0.8(5) | C8A | C6A | C7A | N1A | -1.2(4) | |
N1B | C7B | C2B | C3B | -179.6(3) | C8A | C6A | C7A | C2A | 178.5(3) | |
N1B | C7B | C2B | C1B | -2.9(4) | C8A | C6A | C5A | C4A | -178.8(3) | |
N1B | C10B | C9B | C8B | 1.5(5) | C3A | C4A | C5A | C6A | 1.7(5) | |
C6B | C7B | C2B | C3B | -0.7(4) | C3A | C2A | C1A | O1A | 163.0(3) | |
C6B | C7B | C2B | C1B | 176.0(3) | C3A | C2A | C1A | B1A | -20.1(4) | |
C6B | C8B | C9B | C10B | -2.9(5) | C5B | C6B | C7B | N1B | -178.6(3) | |
C6B | C5B | C4B | C3B | -1.1(5) | C5B | C6B | C7B | C2B | 2.5(4) | |
C6A | C7A | C2A | C3A | -1.1(4) | C5B | C6B | C8B | O2B | 1.7(4) | |
C6A | C7A | C2A | C1A | -177.6(3) | C5B | C6B | C8B | C9B | -179.0(3) | |
C6A | C8A | C9A | C10A | 2.1(4) | C1A | C2A | C3A | C4A | 179.3(3) | |
C7B | N1B | C10B | C9B | 1.0(5) | C2B | C3B | C4B | C5B | 2.9(5) | |
C7B | C6B | C8B | O2B | -177.5(3) | C2B | C1B | B1B | F3B | -65.2(4) | |
C7B | C6B | C8B | C9B | 1.9(4) | C2B | C1B | B1B | F1B | 54.2(4) | |
C7B | C6B | C5B | C4B | -1.6(5) | C2B | C1B | B1B | F2B | 175.5(3) | |
C8B | O2B | C11B | C12B | -172.4(2) | C11B | O2B | C8B | C6B | 179.2(3) | |
C8B | C6B | C7B | N1B | 0.6(4) | C11B | O2B | C8B | C9B | -0.1(4) | |
C8B | C6B | C7B | C2B | -178.3(3) | C11A | O2A | C8A | C6A | -179.0(3) | |
C8B | C6B | C5B | C4B | 179.3(3) | C11A | O2A | C8A | C9A | -0.2(4) | |
C7A | N1A | C10A | C9A | -1.6(5) | C4B | C3B | C2B | C7B | -1.9(5) | |
C7A | C6A | C5A | C4A | -0.1(4) | C4B | C3B | C2B | C1B | -178.7(3) | |
C7A | C6A | C8A | O2A | 177.8(3) | C13A | O3A | C12A | C11A | -175.3(3) | |
C7A | C6A | C8A | C9A | -1.1(4) | C13B | O3B | C12B | C11B | 175.9(3) | |
C7A | C2A | C3A | C4A | 2.7(5) | B1B | C1B | C2B | C7B | -158.7(3) | |
C7A | C2A | C1A | O1A | -20.6(4) | B1B | C1B | C2B | C3B | 17.9(4) |
Atom | x | y | z | U(eq) |
---|---|---|---|---|
H1A | 870(50) | 8490(20) | 220(20) | 25 |
H1B | 5880(50) | 3570(20) | 4870(20) | 26 |
H4A | 1728.2 | 3936.57 | -1612.08 | 30 |
H3B | 5167.61 | 811.56 | 6966.07 | 29 |
H10A | 2113.18 | 7931.06 | 1282.89 | 27 |
H5A | 2869.63 | 3251.02 | -499.76 | 27 |
H10B | 7258.66 | 3317.81 | 3773.58 | 30 |
H3A | 595.53 | 6304.97 | -1886.29 | 28 |
H5B | 7651.51 | -1868.43 | 5591.74 | 28 |
H9B | 8659.43 | 1113.22 | 3492.25 | 28 |
H9A | 3437.92 | 5635.72 | 1576.22 | 29 |
H11C | 10612.94 | -1114.92 | 3568.2 | 29 |
H11D | 8764.65 | -1235.78 | 3254.61 | 29 |
H11A | 3511.76 | 3183.41 | 1817.06 | 30 |
H11B | 5411.03 | 3405.06 | 1491.16 | 30 |
H4B | 6322.75 | -1493.5 | 6701.66 | 31 |
H12C | 8864.52 | -3685.23 | 3727.08 | 31 |
H12D | 10410.42 | -3445.49 | 3156.46 | 31 |
H12A | 5161.48 | 941.51 | 1892.77 | 32 |
H12B | 3678.73 | 884.21 | 1343.35 | 32 |
H13A | 7188.35 | -689.39 | 430.41 | 48 |
H13B | 5264.67 | -892.51 | 719.24 | 48 |
H13C | 6778.11 | -963.22 | 1261.6 | 48 |
H13D | 11910.79 | -5556.98 | 3738.94 | 48 |
H13E | 10398.63 | -5681.76 | 4332.71 | 48 |
H13F | 12321.98 | -5562.44 | 4556.65 | 48 |
Identification code | jb210121_1_1 |
Empirical formula | C13H13BF3NO3 |
Formula weight | 299.05 |
Temperature/K | 100.0(1) |
Crystal system | triclinic |
Space group | P-1 |
a/Å | 7.6684(2) |
b/Å | 9.2792(2) |
c/Å | 18.6002(6) |
α/° | 85.355(2) |
β/° | 87.229(2) |
γ/° | 84.797(2) |
Volume/Å3 | 1312.62(6) |
Z | 4 |
ρcalcg/cm3 | 1.513 |
μ/mm‑1 | 1.157 |
F(000) | 616.0 |
Crystal size/mm3 | 0.148 × 0.11 × 0.042 |
Radiation | Cu Kα (λ = 1.54184) |
2Θ range for data collection/° | 4.77 to 159.746 |
Index ranges | -9 ≤ h ≤ 9, -11 ≤ k ≤ 11, -23 ≤ l ≤ 23 |
Reflections collected | 6292 |
Independent reflections | 6292 [Rint = ?, Rsigma = 0.0229] |
Data/restraints/parameters | 6292/2/388 |
Goodness-of-fit on F2 | 1.137 |
Final R indexes [I>=2σ (I)] | R1 = 0.0590, wR2 = 0.1794 |
Final R indexes [all data] | R1 = 0.0740, wR2 = 0.2352 |
Largest diff. peak/hole / e Å-3 | 0.48/-0.48 |