gore001

Table 1 Crystal data and structure refinement for gore001.
Identification code	gore001
Empirical formula	C₁₀H₁₇NO₃S
Formula weight	231.30
Temperature/K	100.0
Crystal system	monoclinic
Space group	P2₁
a/Å	5.3119(4)
b/Å	18.1819(14)
c/Å	6.2695(5)
α/°	90
β/°	98.887(2)
γ/°	90
Volume/Å³	598.24(8)
Z	2
ρ_calcg/cm³	1.284
μ/mm^‑1	2.329
F(000)	248.0
Crystal size/mm³	0.382 × 0.318 × 0.16
Radiation	CuKα (λ = 1.54178)
2Θ range for data collection/°	14.298 to 144.044
Index ranges	-6 ≤ h ≤ 6, -22 ≤ k ≤ 22, -7 ≤ l ≤ 7
Reflections collected	6762
Independent reflections	2210 [R_int = 0.0412, R_sigma = 0.0465]
Data/restraints/parameters	2210/1/145
Goodness-of-fit on F²	1.177
Final R indexes [I>=2σ (I)]	R₁ = 0.0545, wR₂ = 0.1523
Final R indexes [all data]	R₁ = 0.0546, wR₂ = 0.1524
Largest diff. peak/hole / e Å^-3	0.48/-0.34
Flack parameter	0.01(2)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for gore001. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
S1	9433(2)	6912.2(6)	650.9(18)	22.9(4)
O1	9734(8)	6704(2)	4994(6)	26.6(9)
O2	6071(6)	4255(2)	4706(6)	22.6(8)
O3	3024(6)	5114(2)	3539(6)	24.3(8)
N1	7205(8)	5260(2)	3125(7)	20.1(9)
C1	8873(9)	6553(3)	3151(8)	20.3(10)
C2	6923(9)	5983(3)	2187(8)	19.1(10)
C3	7429(9)	6089(3)	-200(8)	20.4(10)
C4	8979(10)	5471(3)	-991(8)	23.1(11)
C5	5124(10)	6274(3)	-1823(8)	28.3(12)
C6	5222(9)	4890(3)	3768(8)	18.4(10)
C7	4290(10)	3706(3)	5345(9)	22.9(11)
C8	6068(11)	3096(3)	6273(12)	38.0(15)
C9	2497(12)	3448(3)	3390(10)	32.5(13)
C10	2885(11)	4007(3)	7109(9)	27.6(12)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for gore001. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

9433(2)

6912.2(6)

650.9(18)

22.9(4)

9734(8)

6704(2)

4994(6)

26.6(9)

6071(6)

4255(2)

4706(6)

22.6(8)

3024(6)

5114(2)

3539(6)

24.3(8)

7205(8)

5260(2)

3125(7)

20.1(9)

8873(9)

6553(3)

3151(8)

20.3(10)

6923(9)

5983(3)

2187(8)

19.1(10)

7429(9)

6089(3)

-200(8)

20.4(10)

8979(10)

5471(3)

-991(8)

23.1(11)

5124(10)

6274(3)

-1823(8)

28.3(12)

5222(9)

4890(3)

3768(8)

18.4(10)

4290(10)

3706(3)

5345(9)

22.9(11)

6068(11)

3096(3)

6273(12)

38.0(15)

2497(12)

3448(3)

3390(10)

32.5(13)

C10

2885(11)

4007(3)

7109(9)

27.6(12)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for gore001. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
S1	25.6(6)	21.9(6)	22.1(6)	1.4(4)	6.9(4)	-2.8(5)
O1	29.0(19)	28(2)	21.7(17)	-2.6(13)	1.3(14)	-3.5(14)
O2	20.0(16)	19.0(17)	29.5(17)	6.4(15)	6.0(13)	-0.8(14)
O3	18.4(17)	27.0(18)	27.6(19)	4.8(15)	3.7(14)	0.4(14)
N1	18(2)	19(2)	24(2)	3.2(16)	3.6(16)	2.2(16)
C1	18(2)	19(2)	25(2)	-1.9(19)	7.8(18)	2.1(19)
C2	20(2)	20(2)	17(2)	3.1(18)	3.7(17)	-0.7(19)
C3	19(2)	24(2)	19(2)	0.4(19)	6.5(17)	-1.1(19)
C4	24(3)	25(3)	21(2)	-1.0(19)	6.5(19)	0(2)
C5	23(2)	39(3)	24(2)	4(2)	7(2)	3(2)
C6	24(2)	18(2)	14(2)	0.6(18)	2.7(17)	-4(2)
C7	21(2)	21(2)	29(3)	4(2)	9(2)	-2.4(19)
C8	28(3)	28(3)	60(4)	18(3)	12(3)	4(2)
C9	34(3)	28(3)	36(3)	-4(2)	6(2)	-9(2)
C10	28(3)	30(3)	25(3)	5(2)	8(2)	-4(2)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for gore001. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

25.6(6)

21.9(6)

22.1(6)

1.4(4)

6.9(4)

-2.8(5)

29.0(19)

28(2)

21.7(17)

-2.6(13)

1.3(14)

-3.5(14)

20.0(16)

19.0(17)

29.5(17)

6.4(15)

6.0(13)

-0.8(14)

18.4(17)

27.0(18)

27.6(19)

4.8(15)

3.7(14)

0.4(14)

18(2)

19(2)

24(2)

3.2(16)

3.6(16)

2.2(16)

18(2)

19(2)

25(2)

-1.9(19)

7.8(18)

2.1(19)

20(2)

17(2)

3.1(18)

3.7(17)

-0.7(19)

19(2)

24(2)

19(2)

0.4(19)

6.5(17)

-1.1(19)

24(3)

25(3)

21(2)

-1.0(19)

6.5(19)

0(2)

23(2)

39(3)

24(2)

4(2)

7(2)

3(2)

24(2)

18(2)

14(2)

0.6(18)

2.7(17)

-4(2)

21(2)

29(3)

4(2)

9(2)

-2.4(19)

28(3)

60(4)

18(3)

12(3)

4(2)

34(3)

28(3)

36(3)

-4(2)

6(2)

-9(2)

C10

28(3)

30(3)

25(3)

5(2)

8(2)

-4(2)

Table 4 Bond Lengths for gore001.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
S1	C1	1.765(5)	C1	C2	1.523(7)
S1	C3	1.866(5)	C2	C3	1.573(6)
O1	C1	1.207(7)	C3	C4	1.520(7)
O2	C6	1.343(6)	C3	C5	1.504(7)
O2	C7	1.472(6)	C7	C8	1.514(8)
O3	C6	1.223(6)	C7	C9	1.507(8)
N1	C2	1.439(6)	C7	C10	1.528(8)
N1	C6	1.362(6)

Table 4 Bond Lengths for gore001.

Atom

Length/Å

Atom

Length/Å

1.765(5)

1.523(7)

1.866(5)

1.573(6)

1.207(7)

1.520(7)

1.343(6)

1.504(7)

1.472(6)

1.514(8)

1.223(6)

1.507(8)

1.439(6)

C10

1.528(8)

1.362(6)

Table 5 Bond Angles for gore001.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
C1	S1	C3	77.9(2)	C5	C3	S1	112.5(4)
C6	O2	C7	121.0(4)	C5	C3	C2	115.5(4)
C6	N1	C2	122.4(4)	C5	C3	C4	111.7(4)
O1	C1	S1	132.5(4)	O2	C6	N1	109.4(4)
O1	C1	C2	132.0(5)	O3	C6	O2	126.0(4)
C2	C1	S1	95.6(3)	O3	C6	N1	124.7(5)
N1	C2	C1	116.0(4)	O2	C7	C8	102.2(4)
N1	C2	C3	118.6(4)	O2	C7	C9	110.0(4)
C1	C2	C3	95.1(4)	O2	C7	C10	111.2(4)
C2	C3	S1	90.0(3)	C8	C7	C10	109.2(5)
C4	C3	S1	111.9(3)	C9	C7	C8	111.2(5)
C4	C3	C2	113.6(4)	C9	C7	C10	112.5(5)

Table 5 Bond Angles for gore001.

Atom

Angle/˚

Atom

Angle/˚

77.9(2)

112.5(4)

121.0(4)

115.5(4)

122.4(4)

111.7(4)

132.5(4)

109.4(4)

132.0(5)

126.0(4)

95.6(3)

124.7(5)

116.0(4)

102.2(4)

118.6(4)

110.0(4)

95.1(4)

C10

111.2(4)

90.0(3)

C10

109.2(5)

111.9(3)

111.2(5)

113.6(4)

C10

112.5(5)

Table 6 Hydrogen Bonds for gore001.
D	H	A	d(D-H)/Å	d(H-A)/Å	d(D-A)/Å	D-H-A/°
N1	H1	O3¹	0.88(7)	2.31(7)	3.074(5)	146(6)

Table 6 Hydrogen Bonds for gore001.

d(D-H)/Å

d(H-A)/Å

d(D-A)/Å

D-H-A/°

O3¹

0.88(7)

2.31(7)

3.074(5)

146(6)

Table 7 Torsion Angles for gore001.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
S1	C1	C2	N1	135.4(4)	C1	C2	C3	C5	-124.6(5)
S1	C1	C2	C3	10.1(3)	C2	N1	C6	O2	-176.0(4)
O1	C1	C2	N1	-44.5(8)	C2	N1	C6	O3	3.2(8)
O1	C1	C2	C3	-169.8(6)	C3	S1	C1	O1	171.2(6)
N1	C2	C3	S1	-132.9(4)	C3	S1	C1	C2	-8.7(3)
N1	C2	C3	C4	-18.9(6)	C6	O2	C7	C8	179.2(5)
N1	C2	C3	C5	112.1(5)	C6	O2	C7	C9	60.9(6)
C1	S1	C3	C2	8.4(3)	C6	O2	C7	C10	-64.3(6)
C1	S1	C3	C4	-107.2(4)	C6	N1	C2	C1	130.5(5)
C1	S1	C3	C5	126.1(4)	C6	N1	C2	C3	-117.3(5)
C1	C2	C3	S1	-9.5(3)	C7	O2	C6	O3	7.5(7)
C1	C2	C3	C4	104.4(4)	C7	O2	C6	N1	-173.3(4)

Table 7 Torsion Angles for gore001.

Angle/˚

135.4(4)

-124.6(5)

10.1(3)

-176.0(4)

-44.5(8)

3.2(8)

-169.8(6)

171.2(6)

-132.9(4)

-8.7(3)

-18.9(6)

179.2(5)

112.1(5)

60.9(6)

8.4(3)

C10

-64.3(6)

-107.2(4)

130.5(5)

126.1(4)

-117.3(5)

-9.5(3)

7.5(7)

104.4(4)

-173.3(4)

Table 8 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for gore001.
Atom	x	y	z	U(eq)
H1	8680(130)	5040(40)	3490(100)	24
H2	5177.77	6170.22	2298.38	23
H4A	9496.75	5612.15	-2368.15	35
H4B	7941.93	5023.25	-1191.48	35
H4C	10498.18	5379	77.17	35
H5A	4171.42	6672.53	-1258.99	42
H5B	4031.57	5839.23	-2090.84	42
H5C	5666.42	6432.01	-3175.88	42
H8A	7034.82	2918.52	5165.85	57
H8B	5071.22	2690.75	6746.63	57
H8C	7249.5	3284.34	7508.65	57
H9A	1360.7	3851.42	2832.39	49
H9B	1483.23	3034.35	3791.99	49
H9C	3482.1	3288.9	2272.9	49
H10A	4115.92	4226.74	8258.75	41
H10B	1980.1	3605.58	7706.95	41
H10C	1659.04	4382.18	6494.01	41

Table 8 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for gore001.

Atom

U(eq)

8680(130)

5040(40)

3490(100)

5177.77

6170.22

2298.38

H4A

9496.75

5612.15

-2368.15

H4B

7941.93

5023.25

-1191.48

H4C

10498.18

5379

77.17

H5A

4171.42

6672.53

-1258.99

H5B

4031.57

5839.23

-2090.84

H5C

5666.42

6432.01

-3175.88

H8A

7034.82

2918.52

5165.85

H8B

5071.22

2690.75

6746.63

H8C

7249.5

3284.34

7508.65

H9A

1360.7

3851.42

2832.39

H9B

1483.23

3034.35

3791.99

H9C

3482.1

3288.9

2272.9

H10A

4115.92

4226.74

8258.75

H10B

1980.1

3605.58

7706.95

H10C

1659.04

4382.18

6494.01

Experimental

Single crystals of C₁₀H₁₇NO₃S [gore001] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.0 K during data collection. Using Olex2 [1], the structure was solved with the XT [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 [gore001]

Crystal Data for C₁₀H₁₇NO₃S (M =231.30 g/mol): monoclinic, space group P2₁ (no. 4), a = 5.3119(4) Å, b = 18.1819(14) Å, c = 6.2695(5) Å, β = 98.887(2)°, V = 598.24(8) Å³, Z = 2, T = 100.0 K, μ(CuKα) = 2.329 mm^-1, Dcalc = 1.284 g/cm³, 6762 reflections measured (14.298° ≤ 2Θ ≤ 144.044°), 2210 unique (R_int = 0.0412, R_sigma = 0.0465) which were used in all calculations. The final R₁ was 0.0545 (I > 2σ(I)) and wR₂ was 0.1524 (all data).

Refinement model description

Number of restraints - 1, number of constraints - unknown.

Details:

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)

This report has been created with Olex2, compiled on 2020.12.01 svn.r5f60950 for OlexSys. Please let us know if there are any errors or if you would like to have additional features.