Information card for entry 1542821

Structure parameters

• Formula: C11 H15 Br N2 O3 S
• Calculated formula: C11 H15 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)N)cc1.N1C(=O)CCCC1
• 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: 25.914 ± 0.003 Å
• b: 6.8687 ± 0.0009 Å
• c: 19.202 ± 0.002 Å
• α: 90°
• β: 126.873 ± 0.002°
• γ: 90°
• Cell volume: 2734.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No