jb210121_1_1

Table 1 Crystal data and structure refinement for jb210121_1_1.
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

 

Table 2 Fractional Atomic Coordinates (×104) and Equivalent Isotropic Displacement Parameters (Å2×103) for jb210121_1_1. Ueq is defined as 1/3 of of the trace of the orthogonalised UIJ tensor.
AtomxyzU(eq)
F3A1717(3)9046(2)-2290.7(10)32.9(5)
F1A-1055(3)8390(3)-2363.9(11)37.7(5)
F3B3347(3)2800(2)7395.7(11)37.2(5)
F2A-633(4)10637(2)-2036.7(11)47.7(7)
F1B6180(3)3340(3)7379.4(12)45.9(6)
O2B8699(3)-1324(2)4343.0(12)25.2(5)
O2A3626(3)3452(2)738.7(12)25.1(5)
O1B4510(3)4254(2)5692.2(12)25.3(5)
O3A6033(3)1018(2)873.7(12)26.6(5)
O1A-419(3)9367(2)-633.4(12)25.1(5)
F2B4013(4)5112(2)7092.4(12)51.2(7)
O3B11161(3)-3711(2)4159.3(12)25.8(5)
N1A1470(3)7587(3)306.2(14)20.9(5)
N1B6461(3)2692(3)4758.6(13)21.8(5)
C6B7214(4)214(3)5146.7(16)22.0(6)
C6A2281(4)5212(3)-67.4(16)20.4(6)
C7B6424(4)1585(3)5294.9(15)20.4(6)
C4A1703(4)4607(4)-1265.4(17)25.1(6)
C8B8040(4)23(3)4448.4(16)21.4(6)
C7A1525(4)6631(3)-222.2(16)21.4(6)
C3B5647(4)668(3)6505.8(16)24.2(6)
C2A843(4)7059(3)-915.9(15)21.5(6)
C10A2162(4)7235(3)948.3(16)22.6(6)
C5A2367(4)4192(3)-600.2(16)22.5(6)
C10B7258(4)2527(4)4114.1(16)24.7(6)
C8A2992(4)4824(3)627.7(17)22.6(6)
C3A987(4)6035(4)-1425.1(16)23.4(6)
C5B7156(4)-948(3)5687.7(17)23.5(6)
C1A83(4)8580(3)-1120.5(16)23.0(6)
C1B4867(4)3308(3)6186.9(16)21.0(6)
C2B5628(4)1827(3)5991.4(16)21.3(6)
C9B8085(4)1208(3)3940.0(16)23.5(6)
C9A2948(4)5861(4)1128.9(17)24.5(6)
C11B9540(4)-1598(3)3637.9(16)23.8(6)
C11A4347(4)2947(3)1426.8(16)24.7(6)
C4B6373(4)-722(3)6351.5(17)25.8(7)
C12B9935(4)-3209(4)3629.5(17)26.0(7)
C12A4738(4)1332(4)1427.4(18)26.9(7)
C13A6341(5)-506(4)817(2)31.7(7)
C13B11474(5)-5254(4)4200(2)32.2(7)
B1B4601(5)3660(4)7045.6(19)26.7(7)
B1A27(5)9193(4)-1980(2)27.4(7)

 

Table 3 Anisotropic Displacement Parameters (Å2×103) for jb210121_1_1. The Anisotropic displacement factor exponent takes the form: -2π2[h2a*2U11+2hka*b*U12+…].
AtomU11U22U33U23U13U12
F3A32.5(11)42.2(12)23.2(9)-0.9(8)1.4(8)-2.1(9)
F1A34.9(11)50.7(13)27.1(10)-1.5(9)-7.3(8)0.0(10)
F3B44.0(12)39.2(12)28.1(10)-7.4(8)9.5(9)-4.6(10)
F2A76.3(18)32.7(12)27.4(10)3.8(8)5.5(10)22.6(11)
F1B39.8(13)68.6(16)32.1(11)-18.7(11)-8.2(9)-2.5(11)
O2B28.8(12)20.7(11)25.8(11)-5.3(8)1.5(9)0.2(9)
O2A29.0(12)20.8(11)24.9(11)-0.8(8)-4.4(9)1.9(9)
O1B27.7(12)19.5(10)28.1(11)-1.5(8)1.2(9)-0.3(9)
O3A26.7(12)21.1(11)31.5(12)-1.7(9)2.9(9)-2.1(9)
O1A27.8(12)23.2(11)24.0(10)-5.2(8)-1.5(8)1.9(9)
F2B96(2)25.0(11)29.8(11)-6.6(8)5.5(12)9.4(12)
O3B23.0(11)19.3(11)34.8(12)-3.4(9)-6.6(9)3.3(9)
N1A19.3(12)20.2(12)23.3(12)-4.2(10)1.5(9)-1.0(10)
N1B24.6(13)20.5(12)20.7(12)-3.8(9)0.0(10)-1.9(10)
C6B21.7(14)19.8(14)24.6(14)-0.9(11)-5.0(11)-1.6(11)
C6A18.8(14)21.5(14)20.7(13)-1.7(11)-0.9(10)-0.2(11)
C7B20.9(14)23.1(14)17.6(13)-1.6(11)-5.5(10)-1.0(12)
C4A26.9(16)24.7(15)24.0(14)-7.0(12)-0.2(12)0.5(12)
C8B21.0(14)20.0(14)22.6(14)-3.2(11)-2.9(11)3.1(11)
C7A21.4(14)21.7(15)21.4(14)-4.7(11)0.0(11)-1.3(12)
C3B26.4(16)24.2(15)22.0(14)-0.2(11)-2.3(11)-2.8(12)
C2A22.8(14)24.3(15)17.5(13)-1.8(11)0.4(11)-2.3(12)
C10A26.0(15)18.9(14)23.0(14)-5.4(11)1.7(11)-1.8(12)
C5A21.3(14)21.9(14)23.8(14)-3.2(11)-0.4(11)1.5(11)
C10B26.1(16)25.4(15)22.1(14)-0.2(11)-0.1(11)-1.1(12)
C8A19.1(14)21.3(15)27.0(15)-2.2(11)2.7(11)-0.2(12)
C3A23.8(15)27.7(16)18.8(13)-4.5(11)-0.8(11)0.1(12)
C5B23.7(15)18.8(14)27.5(15)-2.0(11)-3.2(12)2.4(12)
C1A22.0(15)23.1(15)24.2(14)-3.2(11)-1.5(11)-2.3(12)
C1B23.2(14)17.9(14)21.9(13)-0.7(11)-3.7(11)-1.3(11)
C2B20.1(14)19.2(14)25.3(14)-2.8(11)-5.6(11)-1.6(11)
C9B26.5(16)21.8(15)21.4(14)-2.3(11)2.0(11)1.7(12)
C9A24.3(15)26.6(16)23.2(14)-2.8(12)-4.1(11)-3.6(12)
C11B29.4(16)19.4(14)22.1(14)-3.5(11)0.7(12)0.9(12)
C11A27.3(16)23.7(15)22.6(14)-0.9(11)-4.3(12)1.5(12)
C4B29.6(17)20.4(14)26.9(15)1.2(11)-4.0(12)-0.8(12)
C12B23.8(15)27.7(16)26.8(15)-5.8(12)-2.3(12)0.0(13)
C12A23.1(15)26.6(16)30.5(16)0.2(12)2.2(12)-3.3(13)
C13A30.3(17)21.5(16)43.5(19)-6.8(13)4.0(14)-3.0(13)
C13B28.1(17)21.7(16)47(2)-1.3(14)-5.3(14)-2.4(13)
B1B32.2(19)23.9(17)23.5(16)-5.8(13)-1.8(14)3.7(15)
B1A30.1(19)26.9(18)23.7(16)-0.8(13)0.3(13)4.4(15)

 

Table 4 Bond Lengths for jb210121_1_1.
AtomAtomLength/Å AtomAtomLength/Å
F3AB1A1.393(4) C6BC5B1.416(4)
F1AB1A1.417(4) C6AC7A1.403(4)
F3BB1B1.407(5) C6AC5A1.420(4)
F2AB1A1.386(4) C6AC8A1.434(4)
F1BB1B1.385(4) C7BC2B1.431(4)
O2BC8B1.331(4) C4AC5A1.374(4)
O2BC11B1.464(4) C4AC3A1.402(5)
O2AC8A1.325(4) C8BC9B1.393(4)
O2AC11A1.445(4) C7AC2A1.429(4)
O1BC1B1.242(4) C3BC2B1.380(4)
O3AC12A1.425(4) C3BC4B1.404(4)
O3AC13A1.424(4) C2AC3A1.389(4)
O1AC1A1.235(4) C2AC1A1.504(4)
F2BB1B1.389(4) C10AC9A1.383(4)
O3BC12B1.417(4) C10BC9B1.381(4)
O3BC13B1.427(4) C8AC9A1.390(4)
N1AC7A1.373(4) C5BC4B1.370(5)
N1AC10A1.334(4) C1AB1A1.655(5)
N1BC7B1.374(4) C1BC2B1.509(4)
N1BC10B1.333(4) C1BB1B1.655(4)
C6BC7B1.401(4) C11BC12B1.500(4)
C6BC8B1.434(4) C11AC12A1.501(4)

 

Table 5 Bond Angles for jb210121_1_1.
AtomAtomAtomAngle/˚ AtomAtomAtomAngle/˚
C8BO2BC11B118.0(2) C9AC8AC6A119.6(3)
C8AO2AC11A119.4(2) C2AC3AC4A122.0(3)
C13AO3AC12A111.0(2) C4BC5BC6B120.3(3)
C12BO3BC13B111.2(2) O1AC1AC2A118.5(3)
C10AN1AC7A122.6(3) O1AC1AB1A121.4(3)
C10BN1BC7B122.9(3) C2AC1AB1A120.1(3)
C7BC6BC8B119.1(3) O1BC1BC2B118.6(3)
C7BC6BC5B119.1(3) O1BC1BB1B121.5(3)
C5BC6BC8B121.9(3) C2BC1BB1B119.9(3)
C7AC6AC5A120.1(3) C7BC2BC1B122.2(3)
C7AC6AC8A119.0(3) C3BC2BC7B118.0(3)
C5AC6AC8A120.9(3) C3BC2BC1B119.7(3)
N1BC7BC6B118.3(3) C10BC9BC8B118.7(3)
N1BC7BC2B121.1(3) C10AC9AC8A118.6(3)
C6BC7BC2B120.6(3) O2BC11BC12B107.0(2)
C5AC4AC3A120.4(3) O2AC11AC12A107.3(2)
O2BC8BC6B115.2(3) C5BC4BC3B120.3(3)
O2BC8BC9B125.3(3) O3BC12BC11B109.8(2)
C9BC8BC6B119.5(3) O3AC12AC11A109.1(3)
N1AC7AC6A118.4(3) F3BB1BC1B110.0(3)
N1AC7AC2A121.3(3) F1BB1BF3B108.9(3)
C6AC7AC2A120.3(3) F1BB1BF2B110.5(3)
C2BC3BC4B121.6(3) F1BB1BC1B109.2(3)
C7AC2AC1A122.5(3) F2BB1BF3B108.6(3)
C3AC2AC7A117.7(3) F2BB1BC1B109.7(3)
C3AC2AC1A119.7(3) F3AB1AF1A108.2(3)
N1AC10AC9A121.7(3) F3AB1AC1A109.0(3)
C4AC5AC6A119.4(3) F1AB1AC1A111.0(3)
N1BC10BC9B121.6(3) F2AB1AF3A110.3(3)
O2AC8AC6A115.2(3) F2AB1AF1A108.4(3)
O2AC8AC9A125.2(3) F2AB1AC1A110.0(3)

 

Table 6 Torsion Angles for jb210121_1_1.
ABCDAngle/˚ ABCDAngle/˚
O2BC8BC9BC10B176.4(3) C7AC2AC1AB1A156.3(3)
O2BC11BC12BO3B-63.9(3) C2AC1AB1AF3A-55.7(4)
O2AC8AC9AC10A-176.7(3) C2AC1AB1AF1A63.4(4)
O2AC11AC12AO3A62.9(3) C2AC1AB1AF2A-176.7(3)
O1BC1BC2BC7B18.8(4) C10AN1AC7AC6A2.5(4)
O1BC1BC2BC3B-164.5(3) C10AN1AC7AC2A-177.2(3)
O1BC1BB1BF3B117.3(3) C5AC6AC7AN1A-179.8(3)
O1BC1BB1BF1B-123.3(3) C5AC6AC7AC2A-0.1(4)
O1BC1BB1BF2B-2.0(4) C5AC6AC8AO2A-3.5(4)
O1AC1AB1AF3A121.1(3) C5AC6AC8AC9A177.5(3)
O1AC1AB1AF1A-119.8(3) C5AC4AC3AC2A-3.1(5)
O1AC1AB1AF2A0.1(4) C10BN1BC7BC6B-2.0(4)
N1AC7AC2AC3A178.6(3) C10BN1BC7BC2B176.9(3)
N1AC7AC2AC1A2.1(5) C8AO2AC11AC12A172.8(3)
N1AC10AC9AC8A-0.8(5) C8AC6AC7AN1A-1.2(4)
N1BC7BC2BC3B-179.6(3) C8AC6AC7AC2A178.5(3)
N1BC7BC2BC1B-2.9(4) C8AC6AC5AC4A-178.8(3)
N1BC10BC9BC8B1.5(5) C3AC4AC5AC6A1.7(5)
C6BC7BC2BC3B-0.7(4) C3AC2AC1AO1A163.0(3)
C6BC7BC2BC1B176.0(3) C3AC2AC1AB1A-20.1(4)
C6BC8BC9BC10B-2.9(5) C5BC6BC7BN1B-178.6(3)
C6BC5BC4BC3B-1.1(5) C5BC6BC7BC2B2.5(4)
C6AC7AC2AC3A-1.1(4) C5BC6BC8BO2B1.7(4)
C6AC7AC2AC1A-177.6(3) C5BC6BC8BC9B-179.0(3)
C6AC8AC9AC10A2.1(4) C1AC2AC3AC4A179.3(3)
C7BN1BC10BC9B1.0(5) C2BC3BC4BC5B2.9(5)
C7BC6BC8BO2B-177.5(3) C2BC1BB1BF3B-65.2(4)
C7BC6BC8BC9B1.9(4) C2BC1BB1BF1B54.2(4)
C7BC6BC5BC4B-1.6(5) C2BC1BB1BF2B175.5(3)
C8BO2BC11BC12B-172.4(2) C11BO2BC8BC6B179.2(3)
C8BC6BC7BN1B0.6(4) C11BO2BC8BC9B-0.1(4)
C8BC6BC7BC2B-178.3(3) C11AO2AC8AC6A-179.0(3)
C8BC6BC5BC4B179.3(3) C11AO2AC8AC9A-0.2(4)
C7AN1AC10AC9A-1.6(5) C4BC3BC2BC7B-1.9(5)
C7AC6AC5AC4A-0.1(4) C4BC3BC2BC1B-178.7(3)
C7AC6AC8AO2A177.8(3) C13AO3AC12AC11A-175.3(3)
C7AC6AC8AC9A-1.1(4) C13BO3BC12BC11B175.9(3)
C7AC2AC3AC4A2.7(5) B1BC1BC2BC7B-158.7(3)
C7AC2AC1AO1A-20.6(4) B1BC1BC2BC3B17.9(4)

 

Table 7 Hydrogen Atom Coordinates (Å×104) and Isotropic Displacement Parameters (Å2×103) for jb210121_1_1.
AtomxyzU(eq)
H1A870(50)8490(20)220(20)25
H1B5880(50)3570(20)4870(20)26
H4A1728.23936.57-1612.0830
H3B5167.61811.566966.0729
H10A2113.187931.061282.8927
H5A2869.633251.02-499.7627
H10B7258.663317.813773.5830
H3A595.536304.97-1886.2928
H5B7651.51-1868.435591.7428
H9B8659.431113.223492.2528
H9A3437.925635.721576.2229
H11C10612.94-1114.923568.229
H11D8764.65-1235.783254.6129
H11A3511.763183.411817.0630
H11B5411.033405.061491.1630
H4B6322.75-1493.56701.6631
H12C8864.52-3685.233727.0831
H12D10410.42-3445.493156.4631
H12A5161.48941.511892.7732
H12B3678.73884.211343.3532
H13A7188.35-689.39430.4148
H13B5264.67-892.51719.2448
H13C6778.11-963.221261.648
H13D11910.79-5556.983738.9448
H13E10398.63-5681.764332.7148
H13F12321.98-5562.444556.6548
jb210121_1_1

jb210121_1_1

Table 1 Crystal data and structure refinement for jb210121_1_1.
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