Information card for entry 1542817

Structure parameters

• Formula: C12 H18 N2 O3 S
• Calculated formula: C12 H18 N2 O3 S
• SMILES: S(=O)(=O)(N)c1ccccc1C.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: 5.3367 ± 0.0006 Å
• b: 15.9206 ± 0.0017 Å
• c: 16.07 ± 0.003 Å
• α: 90°
• β: 98.308 ± 0.012°
• γ: 90°
• Cell volume: 1351 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No