Information card for entry 2108495

Structure parameters

• Formula: C16 H11 Br N2 O2
• Calculated formula: C16 H11 Br N2 O2
• SMILES: Brc1c(/N=C2\Oc3ccccc3C=C2C(=O)N)cccc1
• Title of publication: Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures
• Authors of publication: Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• a: 4.1661 ± 0.0002 Å
• b: 31.0277 ± 0.0016 Å
• c: 10.4434 ± 0.0006 Å
• α: 90°
• β: 92.933 ± 0.004°
• γ: 90°
• Cell volume: 1348.19 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes