Information card for entry 1542822

Structure parameters

• Formula: C12 H18 N2 O3 S
• Calculated formula: C12 H18 N2 O3 S
• SMILES: S(=O)(=O)(N)c1ccc(C)cc1.O=C1NCCCC1
• Title of publication: Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals
• Authors of publication: Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 389 - 401
• a: 5.21 ± 0.003 Å
• b: 8.449 ± 0.004 Å
• c: 16.104 ± 0.008 Å
• α: 82.894 ± 0.008°
• β: 82.798 ± 0.008°
• γ: 81.772 ± 0.008°
• Cell volume: 692 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No