Crystallography Open Database

Information card for entry 1513871

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Structure parameters

Formula	C17 H18 O2 S
Calculated formula	C17 H18 O2 S
SMILES	S(Cc1ccccc1)[C@@H](c1ccc(cc1)C)C(=O)OC
Title of publication	Highly enantioselective S–H bond insertion cooperatively catalyzed by dirhodium complexes and chiral spiro phosphoric acids
Authors of publication	Xu, Bin; Zhu, Shou-Fei; Zhang, Zhi-Chao; Yu, Zhi-Xiang; Ma, Yi; Zhou, Qi-Lin
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1442
a	5.673 ± 0.0011 Å
b	8.3677 ± 0.0017 Å
c	31.795 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1509.3 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.1875
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513871.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513871.cif
107095	2014-03-17	cif/ Adding structures of 1513871, 1513872, 1513873, 1513874, 1513875 via cif-deposit CGI script.	1513871.cif