Crystallography Open Database

Information card for entry 7111504

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Structure parameters

Common name	Compound 14
Formula	C16 H17 N O2 S
Calculated formula	C16 H17 N O2 S
SMILES	N1([C@H](c2ccccc2)C)[C@@H](S(=O)(=O)c2ccccc2)C1
Title of publication	Expedient synthesis of substituted (S)-N-(?-methylbenzyl)aziridines
Authors of publication	Bew, Sean P.; Hughes, David L.; Savic, Vladimir; Soapi, Katy M.; Wilson, Martin A.
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	33
Pages of publication	3513 - 3515
a	8.587 ± 0.003 Å
b	11.452 ± 0.002 Å
c	15.08 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1482.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0397
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	Mo-Kα
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.	7111504.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111504.cif
96550	2014-01-29	cif/ Adding structures of 7111504 via cif-deposit CGI script.	7111504.cif