Information card for entry 1542816

Structure parameters

• Formula: C12 H17 Br N2 O3 S
• Calculated formula: C12 H17 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)N)cc1.O=C1CCCCCN1
• 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: 7.156 ± 0.003 Å
• b: 13.538 ± 0.005 Å
• c: 15.406 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1492.5 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No