Crystallography Open Database

Information card for entry 4119540

4119539 << 4119540 >> 4119541

Preview

Coordinates	4119540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 O3 S2
Calculated formula	C14 H22 O3 S2
SMILES	S([C@@]1(SCC(=C[C@H]1CC=O)C)C(=O)OC(C)C)CC
Title of publication	Asymmetric Organocatalytic Thio-Diels-Alder Reactions via Trienamine Catalysis
Authors of publication	Hao Jiang; David Cruz Cruz; Yang Li; Vibeke Henriette Lauridsen; Karl Anker Jørgensen
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5200 - 5207
a	9.2144 ± 0.0012 Å
b	9.3239 ± 0.0012 Å
c	9.5262 ± 0.0013 Å
α	90°
β	109.663 ± 0.006°
γ	90°
Cell volume	770.71 ± 0.18 Å³
Cell temperature	106 K
Ambient diffraction temperature	106 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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