Crystallography Open Database

Information card for entry 7118025

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Structure parameters

Formula	C21 H16 Cl N O2 S2
Calculated formula	C21 H16 Cl N O2 S2
SMILES	S(c1ccccc1)[C@@]1(Sc2ccc(Cl)cc2)C(=O)Nc2cc(OC)ccc12
Title of publication	Catalytic asymmetric sulfenylation to structurally diverse dithioketals
Authors of publication	Kui Liao; Feng Zhou; Jin-Sheng Yu; Wei-Ming Gao; Jian Zhou
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	16255
a	8.7074 ± 0.0004 Å
b	12.6241 ± 0.0006 Å
c	18.0261 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1981.48 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0631
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118025.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118025.cif
169965	2015-11-03	cif/ Adding structures of 7118025, 7118026, 7118027 via cif-deposit CGI script.	7118025.cif