jb250221_1

Table 1 Crystal data and structure refinement for jb250221_1_1.
Identification code	jb250221_1_1
Empirical formula	C₇H₆BF₃KNO₂
Formula weight	243.04
Temperature/K	100.0(1)
Crystal system	monoclinic
Space group	P2₁/c
a/Å	17.517(13)
b/Å	6.924(5)
c/Å	7.458(6)
α/°	90
β/°	97.957(16)
γ/°	90
Volume/Å³	895.9(11)
Z	4
ρ_calcg/cm³	1.802
μ/mm^‑1	0.616
F(000)	488.0
Crystal size/mm³	0.23 × 0.08 × 0.02
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	4.696 to 55.078
Index ranges	-22 ≤ h ≤ 22, -9 ≤ k ≤ 8, -9 ≤ l ≤ 9
Reflections collected	7041
Independent reflections	2053 [R_int = 0.0969, R_sigma = 0.1060]
Data/restraints/parameters	2053/30/137
Goodness-of-fit on F²	1.007
Final R indexes [I>=2σ (I)]	R₁ = 0.0565, wR₂ = 0.1091
Final R indexes [all data]	R₁ = 0.1161, wR₂ = 0.1284
Largest diff. peak/hole / e Å^-3	1.00/-0.47

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for jb250221_1_1. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
K1	829.6(5)	1223.9(13)	1515.5(11)	14.2(2)
F3	583.8(12)	4924(3)	2741(3)	15.7(5)
F2	1063.5(12)	4667(3)	56(3)	16.5(5)
F1	482.9(12)	7464(4)	780(3)	18.7(6)
O1	1970.4(15)	8481(4)	2289(4)	16.8(6)
O2	4318.6(16)	5591(5)	6088(4)	23.1(7)
N1	2193.9(18)	3602(5)	3545(4)	14.2(7)
C4	3618(2)	5027(7)	5206(5)	16.7(9)
C1	1795(2)	6774(6)	2396(5)	12.6(9)
C2	2392(2)	5455(6)	3422(5)	12.2(8)
C3	3092(2)	6226(7)	4196(5)	16.2(8)
C5	3425(2)	3102(7)	5349(5)	19.6(10)
C6	2720(2)	2452(7)	4498(5)	18.4(9)
C7	4530(2)	7573(8)	5862(6)	25.5(11)
B1	959(3)	5949(7)	1476(6)	14.1(10)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for jb250221_1_1. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

829.6(5)

1223.9(13)

1515.5(11)

14.2(2)

583.8(12)

4924(3)

2741(3)

15.7(5)

1063.5(12)

4667(3)

56(3)

16.5(5)

482.9(12)

7464(4)

780(3)

18.7(6)

1970.4(15)

8481(4)

2289(4)

16.8(6)

4318.6(16)

5591(5)

6088(4)

23.1(7)

2193.9(18)

3602(5)

3545(4)

14.2(7)

3618(2)

5027(7)

5206(5)

16.7(9)

1795(2)

6774(6)

2396(5)

12.6(9)

2392(2)

5455(6)

3422(5)

12.2(8)

3092(2)

6226(7)

4196(5)

16.2(8)

3425(2)

3102(7)

5349(5)

19.6(10)

2720(2)

2452(7)

4498(5)

18.4(9)

4530(2)

7573(8)

5862(6)

25.5(11)

959(3)

5949(7)

1476(6)

14.1(10)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for jb250221_1_1. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
K1	22.6(5)	10.6(4)	9.4(4)	0.7(4)	1.8(3)	-0.7(4)
F3	23.8(13)	15.0(14)	9.3(11)	0.5(9)	6.0(9)	-2.0(10)
F2	25.9(13)	15.1(14)	9.1(12)	-1.1(10)	4.4(10)	-1.5(10)
F1	25.9(14)	12.5(13)	16.1(12)	1.6(10)	-2.4(10)	0.0(11)
O1	23.1(15)	9.7(16)	17.5(14)	1.8(12)	2.4(12)	-0.4(12)
O2	21.7(16)	28(2)	18.3(16)	1.9(13)	-3.2(12)	-1.9(13)
N1	20.3(17)	14.5(18)	7.5(15)	-0.2(14)	1.3(13)	1.7(14)
C4	19(2)	22(3)	9.4(19)	1.3(17)	3.7(16)	1.4(18)
C1	19(2)	14(2)	6.4(18)	0.4(15)	6.4(16)	0.9(16)
C2	18(2)	16(2)	3.0(17)	1.4(15)	5.0(14)	1.2(16)
C3	24(2)	15(2)	11.5(18)	0.3(18)	6.9(15)	-0.2(18)
C5	23(2)	22(3)	13(2)	5.9(18)	0.9(18)	6.4(18)
C6	29(2)	16(2)	11(2)	3.5(17)	5.5(17)	6.0(19)
C7	27(3)	34(3)	15(2)	1(2)	1.2(18)	-6(2)
B1	22(3)	13(3)	8(2)	-0.7(18)	5.7(19)	1.7(19)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for jb250221_1_1. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

22.6(5)

10.6(4)

9.4(4)

0.7(4)

1.8(3)

-0.7(4)

23.8(13)

15.0(14)

9.3(11)

0.5(9)

6.0(9)

-2.0(10)

25.9(13)

15.1(14)

9.1(12)

-1.1(10)

4.4(10)

-1.5(10)

25.9(14)

12.5(13)

16.1(12)

1.6(10)

-2.4(10)

0.0(11)

23.1(15)

9.7(16)

17.5(14)

1.8(12)

2.4(12)

-0.4(12)

21.7(16)

28(2)

18.3(16)

1.9(13)

-3.2(12)

-1.9(13)

20.3(17)

14.5(18)

7.5(15)

-0.2(14)

1.3(13)

1.7(14)

19(2)

22(3)

9.4(19)

1.3(17)

3.7(16)

1.4(18)

19(2)

14(2)

6.4(18)

0.4(15)

6.4(16)

0.9(16)

18(2)

16(2)

3.0(17)

1.4(15)

5.0(14)

1.2(16)

24(2)

15(2)

11.5(18)

0.3(18)

6.9(15)

-0.2(18)

23(2)

22(3)

13(2)

5.9(18)

0.9(18)

6.4(18)

29(2)

16(2)

11(2)

3.5(17)

5.5(17)

6.0(19)

27(3)

34(3)

15(2)

1(2)

1.2(18)

-6(2)

22(3)

13(3)

8(2)

-0.7(18)

5.7(19)

1.7(19)

Table 4 Bond Lengths for jb250221_1_1.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
K1	K1¹	3.823(2)	F2	B1	1.413(5)
K1	F3	2.773(3)	F1	B1	1.395(5)
K1	F3²	2.762(3)	O1	C1	1.227(5)
K1	F3³	2.900(3)	O2	C4	1.367(5)
K1	F2	2.676(3)	O2	C7	1.437(6)
K1	F2⁴	2.687(3)	N1	C2	1.336(5)
K1	F1⁵	2.820(3)	N1	C6	1.344(5)
K1	F1²	3.373(3)	C4	C3	1.384(6)
K1	F1⁶	2.712(3)	C4	C5	1.383(6)
K1	O1⁶	2.759(3)	C1	C2	1.514(5)
K1	N1	3.117(4)	C1	B1	1.631(6)
K1	C1⁶	3.532(5)	C2	C3	1.387(5)
F3	B1	1.413(5)	C5	C6	1.383(6)

Table 4 Bond Lengths for jb250221_1_1.

Atom

Length/Å

Atom

Length/Å

K1¹

3.823(2)

1.413(5)

2.773(3)

1.395(5)

F3²

2.762(3)

1.227(5)

F3³

2.900(3)

1.367(5)

2.676(3)

1.437(6)

F2⁴

2.687(3)

1.336(5)

F1⁵

2.820(3)

1.344(5)

F1²

3.373(3)

1.384(6)

F1⁶

2.712(3)

1.383(6)

O1⁶

2.759(3)

1.514(5)

3.117(4)

1.631(6)

C1⁶

3.532(5)

1.387(5)

1.413(5)

1.383(6)

¹-X,-Y,-Z; ²-X,-1/2+Y,1/2-Z; ³+X,1/2-Y,-1/2+Z; ⁴+X,1/2-Y,1/2+Z; ⁵-X,1-Y,-Z; ⁶+X,-1+Y,+Z

Table 5 Bond Angles for jb250221_1_1.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
F3¹	K1	K1²	49.07(6)	O1⁵	K1	K1²	106.73(9)
F3³	K1	K1²	46.03(5)	O1⁵	K1	F3¹	112.15(9)
F3	K1	K1²	117.67(7)	O1⁵	K1	F3	135.06(8)
F3¹	K1	F3³	95.10(6)	O1⁵	K1	F3³	91.17(8)
F3	K1	F3³	124.34(7)	O1⁵	K1	F1¹	125.74(8)
F3¹	K1	F3	92.90(6)	O1⁵	K1	F1⁴	148.72(8)
F3¹	K1	F1⁴	63.18(8)	O1⁵	K1	N1	77.15(10)
F3	K1	F1⁴	75.63(7)	O1⁵	K1	C1⁵	17.56(8)
F3³	K1	F1¹	128.94(7)	N1	K1	K1²	172.18(7)
F3¹	K1	F1¹	42.15(7)	N1	K1	F1¹	96.62(9)
F3	K1	F1¹	54.41(6)	N1	K1	C1⁵	93.18(11)
F3	K1	N1	59.70(8)	C1⁵	K1	K1²	91.62(9)
F3³	K1	N1	128.12(8)	K1⁷	F3	K1	123.48(8)
F3¹	K1	N1	136.31(9)	K1⁷	F3	K1⁶	84.90(6)
F3³	K1	C1⁵	86.81(8)	K1	F3	K1⁶	93.31(8)
F3¹	K1	C1⁵	95.60(9)	B1	F3	K1	97.8(2)
F3	K1	C1⁵	146.79(8)	B1	F3	K1⁶	139.9(2)
F2	K1	K1²	107.52(7)	B1	F3	K1⁷	118.9(2)
F2⁶	K1	K1²	118.64(7)	K1	F2	K1³	100.61(9)
F2⁶	K1	F3³	150.82(8)	B1	F2	K1³	149.6(2)
F2	K1	F3¹	124.34(7)	B1	F2	K1	102.2(2)
F2⁶	K1	F3¹	75.33(7)	K1⁴	F1	K1⁷	83.06(8)
F2⁶	K1	F3	84.13(8)	K1⁸	F1	K1⁴	87.39(8)
F2	K1	F3	49.50(8)	K1⁸	F1	K1⁷	105.99(8)
F2	K1	F3³	81.93(8)	B1	F1	K1⁷	90.5(2)
F2	K1	F2⁶	126.39(7)	B1	F1	K1⁸	122.7(2)
F2	K1	F1¹	99.90(8)	B1	F1	K1⁴	149.7(2)
F2	K1	F1⁴	67.90(7)	C1	O1	K1⁸	119.7(3)
F2	K1	F1⁵	144.64(8)	C4	O2	C7	116.4(3)
F2⁶	K1	F1¹	59.64(7)	C2	N1	K1	131.5(2)
F2⁶	K1	F1⁵	88.73(8)	C2	N1	C6	116.1(4)
F2⁶	K1	F1⁴	132.15(7)	C6	N1	K1	111.6(3)
F2	K1	O1⁵	123.44(9)	O2	C4	C3	125.2(4)
F2⁶	K1	O1⁵	68.22(8)	O2	C4	C5	116.8(4)
F2	K1	N1	64.95(9)	C5	C4	C3	118.0(4)
F2⁶	K1	N1	69.00(8)	O1	C1	K1⁸	42.7(2)
F2⁶	K1	C1⁵	67.24(8)	O1	C1	C2	116.9(4)
F2	K1	C1⁵	139.17(9)	O1	C1	B1	121.9(4)
F1⁴	K1	K1²	45.13(7)	C2	C1	K1⁸	154.1(3)
F1¹	K1	K1²	86.63(7)	C2	C1	B1	121.2(4)
F1⁵	K1	K1²	47.48(5)	B1	C1	K1⁸	81.3(2)
F1⁴	K1	F3³	59.99(7)	N1	C2	C1	116.5(3)
F1⁵	K1	F3	155.88(7)	N1	C2	C3	124.3(4)
F1⁵	K1	F3¹	62.99(7)	C3	C2	C1	119.1(4)
F1⁵	K1	F3³	62.71(7)	C4	C3	C2	118.6(4)
F1⁴	K1	F1¹	73.45(7)	C6	C5	C4	119.3(4)
F1⁵	K1	F1¹	102.31(6)	N1	C6	C5	123.6(4)
F1⁵	K1	F1⁴	92.61(8)	F3	B1	C1	111.6(3)
F1⁵	K1	O1⁵	61.12(9)	F2	B1	F3	107.8(3)
F1⁵	K1	N1	137.79(8)	F2	B1	C1	109.5(3)
F1⁴	K1	N1	129.09(10)	F1	B1	F3	108.4(3)
F1⁴	K1	C1⁵	136.29(9)	F1	B1	F2	109.0(3)
F1¹	K1	C1⁵	117.34(8)	F1	B1	C1	110.4(4)
F1⁵	K1	C1⁵	44.62(9)

Table 5 Bond Angles for jb250221_1_1.

Atom

Angle/˚

Atom

Angle/˚

F3¹

K1²

49.07(6)

O1⁵

K1²

106.73(9)

F3³

K1²

46.03(5)

O1⁵

F3¹

112.15(9)

K1²

117.67(7)

O1⁵

135.06(8)

F3¹

F3³

95.10(6)

O1⁵

F3³

91.17(8)

F3³

124.34(7)

O1⁵

F1¹

125.74(8)

F3¹

92.90(6)

O1⁵

F1⁴

148.72(8)

F3¹

F1⁴

63.18(8)

O1⁵

77.15(10)

F1⁴

75.63(7)

O1⁵

C1⁵

17.56(8)

F3³

F1¹

128.94(7)

K1²

172.18(7)

F3¹

F1¹

42.15(7)

F1¹

96.62(9)

F1¹

54.41(6)

C1⁵

93.18(11)

59.70(8)

C1⁵

K1²

91.62(9)

F3³

128.12(8)

K1⁷

123.48(8)

F3¹

136.31(9)

K1⁷

K1⁶

84.90(6)

F3³

C1⁵

86.81(8)

K1⁶

93.31(8)

F3¹

C1⁵

95.60(9)

97.8(2)

C1⁵

146.79(8)

K1⁶

139.9(2)

K1²

107.52(7)

K1⁷

118.9(2)

F2⁶

K1²

118.64(7)

K1³

100.61(9)

F2⁶

F3³

150.82(8)

K1³

149.6(2)

F3¹

124.34(7)

102.2(2)

F2⁶

F3¹

75.33(7)

K1⁴

K1⁷

83.06(8)

F2⁶

84.13(8)

K1⁸

K1⁴

87.39(8)

49.50(8)

K1⁸

K1⁷

105.99(8)

F3³

81.93(8)

K1⁷

90.5(2)

F2⁶

126.39(7)

K1⁸

122.7(2)

F1¹

99.90(8)

K1⁴

149.7(2)

F1⁴

67.90(7)

K1⁸

119.7(3)

F1⁵

144.64(8)

116.4(3)

F2⁶

F1¹

59.64(7)

131.5(2)

F2⁶

F1⁵

88.73(8)

116.1(4)

F2⁶

F1⁴

132.15(7)

111.6(3)

O1⁵

123.44(9)

125.2(4)

F2⁶

O1⁵

68.22(8)

116.8(4)

64.95(9)

118.0(4)

F2⁶

69.00(8)

K1⁸

42.7(2)

F2⁶

C1⁵

67.24(8)

116.9(4)

C1⁵

139.17(9)

121.9(4)

F1⁴

K1²

45.13(7)

K1⁸

154.1(3)

F1¹

K1²

86.63(7)

121.2(4)

F1⁵

K1²

47.48(5)

K1⁸

81.3(2)

F1⁴

F3³

59.99(7)

116.5(3)

F1⁵

155.88(7)

124.3(4)

F1⁵

F3¹

62.99(7)

119.1(4)

F1⁵

F3³

62.71(7)

118.6(4)

F1⁴

F1¹

73.45(7)

119.3(4)

F1⁵

F1¹

102.31(6)

123.6(4)

F1⁵

F1⁴

92.61(8)

111.6(3)

F1⁵

O1⁵

61.12(9)

107.8(3)

F1⁵

137.79(8)

109.5(3)

F1⁴

129.09(10)

108.4(3)

F1⁴

C1⁵

136.29(9)

109.0(3)

F1¹

C1⁵

117.34(8)

110.4(4)

F1⁵

C1⁵

44.62(9)

¹-X,-1/2+Y,1/2-Z; ²-X,-Y,-Z; ³+X,1/2-Y,-1/2+Z; ⁴-X,1-Y,-Z; ⁵+X,-1+Y,+Z; ⁶+X,1/2-Y,1/2+Z; ⁷-X,1/2+Y,1/2-Z; ⁸+X,1+Y,+Z

Table 6 Torsion Angles for jb250221_1_1.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
K1¹	F3	B1	F2	119.8(3)	K1	N1	C6	C5	172.1(3)
K1	F3	B1	F2	15.1(3)	K1⁴	C1	C2	N1	146.8(4)
K1²	F3	B1	F2	-120.3(3)	K1⁴	C1	C2	C3	-31.8(7)
K1²	F3	B1	F1	-2.4(4)	K1⁴	C1	B1	F3	-113.3(3)
K1¹	F3	B1	F1	-122.3(3)	K1⁴	C1	B1	F2	127.5(3)
K1	F3	B1	F1	133.0(3)	K1⁴	C1	B1	F1	7.4(3)
K1²	F3	B1	C1	119.4(3)	O1	C1	C2	N1	179.5(4)
K1¹	F3	B1	C1	-0.4(6)	O1	C1	C2	C3	0.8(5)
K1	F3	B1	C1	-105.2(3)	O1	C1	B1	F3	-127.2(4)
K1	F2	B1	F3	-15.9(3)	O1	C1	B1	F2	113.6(4)
K1³	F2	B1	F3	122.0(4)	O1	C1	B1	F1	-6.5(5)
K1	F2	B1	F1	-133.4(3)	O2	C4	C3	C2	-178.1(3)
K1³	F2	B1	F1	4.5(6)	O2	C4	C5	C6	179.5(3)
K1	F2	B1	C1	105.7(3)	N1	C2	C3	C4	-1.7(6)
K1³	F2	B1	C1	-116.3(4)	C4	C5	C6	N1	-1.2(6)
K1⁴	F1	B1	F3	111.1(3)	C1	C2	C3	C4	176.8(3)
K1²	F1	B1	F3	1.7(3)	C2	N1	C6	C5	1.3(6)
K1⁵	F1	B1	F3	-75.2(5)	C2	C1	B1	F3	53.0(5)
K1⁴	F1	B1	F2	-131.8(2)	C2	C1	B1	F2	-66.2(4)
K1⁵	F1	B1	F2	41.8(6)	C2	C1	B1	F1	173.7(3)
K1²	F1	B1	F2	118.8(3)	C3	C4	C5	C6	-0.3(6)
K1⁴	F1	B1	C1	-11.4(4)	C5	C4	C3	C2	1.7(5)
K1⁵	F1	B1	C1	162.2(3)	C6	N1	C2	C1	-178.4(3)
K1²	F1	B1	C1	-120.9(3)	C6	N1	C2	C3	0.2(5)
K1⁴	O1	C1	C2	-159.7(2)	C7	O2	C4	C3	-3.1(5)
K1⁴	O1	C1	B1	20.5(5)	C7	O2	C4	C5	177.2(4)
K1	N1	C2	C1	13.1(5)	B1	C1	C2	N1	-0.7(5)
K1	N1	C2	C3	-168.3(3)	B1	C1	C2	C3	-179.4(3)

Table 6 Torsion Angles for jb250221_1_1.

Angle/˚

K1¹

119.8(3)

172.1(3)

15.1(3)

K1⁴

146.8(4)

K1²

-120.3(3)

K1⁴

-31.8(7)

K1²

-2.4(4)

K1⁴

-113.3(3)

K1¹

-122.3(3)

K1⁴

127.5(3)

133.0(3)

K1⁴

7.4(3)

K1²

119.4(3)

179.5(4)

K1¹

-0.4(6)

0.8(5)

-105.2(3)

-127.2(4)

-15.9(3)

113.6(4)

K1³

122.0(4)

-6.5(5)

-133.4(3)

-178.1(3)

K1³

4.5(6)

179.5(3)

105.7(3)

-1.7(6)

K1³

-116.3(4)

-1.2(6)

K1⁴

111.1(3)

176.8(3)

K1²

1.7(3)

1.3(6)

K1⁵

-75.2(5)

53.0(5)

K1⁴

-131.8(2)

-66.2(4)

K1⁵

41.8(6)

173.7(3)

K1²

118.8(3)

-0.3(6)

K1⁴

-11.4(4)

1.7(5)

K1⁵

162.2(3)

-178.4(3)

K1²

-120.9(3)

0.2(5)

K1⁴

-159.7(2)

-3.1(5)

K1⁴

20.5(5)

177.2(4)

13.1(5)

-0.7(5)

-168.3(3)

-179.4(3)

¹+X,1/2-Y,1/2+Z; ²-X,1/2+Y,1/2-Z; ³+X,1/2-Y,-1/2+Z; ⁴+X,1+Y,+Z; ⁵-X,1-Y,-Z

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for jb250221_1_1.
Atom	x	y	z	U(eq)
H3	3206.84	7550.34	4035.62	19
H5	3773.07	2233.71	6026.01	24
H6	2601.81	1120.42	4590.49	22
H7A	4533.59	7842.01	4572.83	38
H7B	5044.21	7809.2	6525.56	38
H7C	4155.49	8420.11	6332.04	38

Table 7 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for jb250221_1_1.

Atom

U(eq)

3206.84

7550.34

4035.62

3773.07

2233.71

6026.01

2601.81

1120.42

4590.49

H7A

4533.59

7842.01

4572.83

H7B

5044.21

7809.2

6525.56

H7C

4155.49

8420.11

6332.04

Experimental

Single crystals of C₇H₆BF₃KNO₂ [jb250221_1_1] were []. A suitable crystal was selected and [] on a Bruker APEX-II Duo (Mo) diffractometer. The crystal was kept at 100.0(1) K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing and refined with the SHELXL [3] refinement package using Least Squares minimisation.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [jb250221_1_1]

Crystal Data for C₇H₆BF₃KNO₂ (M =243.04 g/mol): monoclinic, space group P2₁/c (no. 14), a = 17.517(13) Å, b = 6.924(5) Å, c = 7.458(6) Å, β = 97.957(16)°, V = 895.9(11) Å³, Z = 4, T = 100.0(1) K, μ(MoKα) = 0.616 mm^-1, Dcalc = 1.802 g/cm³, 7041 reflections measured (4.696° ≤ 2Θ ≤ 55.078°), 2053 unique (R_int = 0.0969, R_sigma = 0.1060) which were used in all calculations. The final R₁ was 0.0565 (I > 2σ(I)) and wR₂ was 0.1284 (all data).

Refinement model description

Number of restraints - 30, number of constraints - unknown.

Details:

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1, C1, C2, C6, N1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)

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