Crystallography Open Database

Information card for entry 4508774

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Structure parameters

Formula	C15 H15 N O2 S
Calculated formula	C15 H15 N O2 S
SMILES	c1ccc(cc1)C(c1ccccc1)S(CC(=O)N)=O
Title of publication	Crystallization of (±)-Modafinil in Gel: Access to Form I, Form III, and Twins
Authors of publication	Pauchet, Morgan; Morelli, Thomas; Coste, Servane; Malandain, Jean-Jacques; Coquerel, Gérard
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	8
Pages of publication	1881
a	14.51 ± 0.004 Å
b	9.71 ± 0.003 Å
c	19.569 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2757.1 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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.	4508774.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508774.cif
96922	2014-01-29	cif/ Adding structures of 4508774 via cif-deposit CGI script.	4508774.cif