Information card for entry 2108494

Structure parameters

• Formula: C16 H11 Cl N2 O2
• Calculated formula: C16 H11 Cl N2 O2
• SMILES: Clc1c(/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: 4.3746 ± 0.0009 Å
• b: 30.823 ± 0.005 Å
• c: 9.855 ± 0.003 Å
• α: 90°
• β: 93.225 ± 0.017°
• γ: 90°
• Cell volume: 1326.7 ± 0.5 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: 0.1529
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes