Crystallography Open Database

Information card for entry 4109246

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Structure parameters

Formula	C18 H17 Cl F N O S
Calculated formula	C18 H17 Cl F N O S
SMILES	Clc1cc([C@@H](Nc2ccccc2)[C@H]2CSCCC2=O)ccc1F
Title of publication	Chiral Brønsted Acid-Catalyzed Direct Asymmetric Mannich Reaction
Authors of publication	Qi-Xiang Guo; Hua Liu; Chang Guo; Shi-Wei Luo; Yi Gu; Liu-Zhu Gong
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3790 - 3791
a	10.133 ± 0.002 Å
b	8.577 ± 0.0017 Å
c	10.561 ± 0.002 Å
α	90°
β	110.95 ± 0.03°
γ	90°
Cell volume	857.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109246.cif
178838	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109246.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109246.cif
58010	2012-05-23	cif/ Adding structures of 4109246 via cif-deposit CGI script.	4109246.cif