Information card for entry 2014923

Structure parameters

• Chemical name: (Z)-4-bromo-N-(pent-2-enyl)-N-(3-phenylprop-2-ynyl)benzenesulfonamide
• Formula: C20 H20 Br N O2 S
• Calculated formula: C20 H20 Br N O2 S
• SMILES: Brc1ccc(S(=O)(=O)N(CC#Cc2ccccc2)C\C=C/CC)cc1
• Title of publication: Polymorphism of (<i>Z</i>)-4-bromo-<i>N</i>-(pent-2-enyl)-<i>N</i>-(3-phenylprop-2-ynyl)benzenesulfonamide
• Authors of publication: Bats, Jan W.; Haufe, Patrick; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o288 - o290
• a: 6.3199 ± 0.0006 Å
• b: 7.3333 ± 0.0009 Å
• c: 40.438 ± 0.007 Å
• α: 90°
• β: 93.571 ± 0.012°
• γ: 90°
• Cell volume: 1870.5 ± 0.4 ų
• Cell temperature: 157 ± 2 K
• Ambient diffraction temperature: 157 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes