Crystallography Open Database

Information card for entry 4507374

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Structure parameters

Formula	C15 H15 N O2 S
Calculated formula	C15 H15 N O2 S
SMILES	S(=O)(C(c1ccccc1)c1ccccc1)CC(=O)N
Title of publication	Access to Single Crystals of (±)-Form IV of Modafinil by Crystallization in Gels. Comparisons between (±)-Forms I, III, and IV and (−)-Form I
Authors of publication	Mahieux, Julien; Sanselme, Morgane; Coquerel, Gerard
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	908
a	18.172 ± 0.005 Å
b	52.375 ± 0.01 Å
c	5.698 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	5423 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507374.cif
179609	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/73.	4507374.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507374.cif
73948	2013-02-21	cif/ Adding structures of 4507374 via cif-deposit CGI script.	4507374.cif