Information card for entry 2243804

Structure parameters

• Chemical name: <i>N</i>-(Benzo[<i>d</i>]thiazol-6-yl)-3-bromobenzamide
• Formula: C14 H9 Br N2 O S
• Calculated formula: C14 H9 Br N2 O S
• SMILES: c1(cc(Br)ccc1)C(=O)Nc1ccc2ncsc2c1
• Title of publication: Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents
• Authors of publication: Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 504 - 511
• a: 24.221 ± 0.001 Å
• b: 4.9481 ± 0.0003 Å
• c: 10.9981 ± 0.0006 Å
• α: 90°
• β: 95.371 ± 0.005°
• γ: 90°
• Cell volume: 1312.31 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes