Information card for entry 4508774

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 ų
• 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 Fobs: No