Crystallography Open Database

Information card for entry 7210911

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Structure parameters

Formula	C7 H9 N O S
Calculated formula	C7 H9 N O S
SMILES	S(c1ccc(cc1)C)(=O)N
Title of publication	Co-crystallisation through halogen bonding with racemic or enantiopure sulfinamides
Authors of publication	Eccles, Kevin S.; Morrison, Robin E.; Daly, Carla A.; O'Mahony, Graham E.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	37
Pages of publication	7571
a	5.0243 ± 0.0008 Å
b	26.279 ± 0.005 Å
c	6.0065 ± 0.001 Å
α	90°
β	96.332 ± 0.006°
γ	90°
Cell volume	788.2 ± 0.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210911.cif
180440	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/09.	7210911.cif
90150	2013-11-17	cif/ Adding structures of 7210911, 7210912, 7210913, 7210914 via cif-deposit CGI script.	7210911.cif