Information card for entry 2243172

Structure parameters

• Chemical name: 6-(4-Cyanobenzylidene)-6,7,8,9-tetrahydro-5<i>H</i>-benzo[7]annulen-5-one
• Formula: C19 H15 N O
• Calculated formula: C19 H15 N O
• SMILES: C1(=O)C(=C\c2ccc(cc2)C#N)\CCCc2ccccc12
• Title of publication: Different packing motifs mediated by weak interactions and polymorphism in the crystal structures of five 2-(benzylidene)benzosuberone derivatives
• Authors of publication: Seaman, Lewis S.; da Costa, Cristiane F.; de Souza, Marcus V. N.; Wardell, Solange M. S. V.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1741 - 1747
• a: 12.4725 ± 0.0004 Å
• b: 7.1718 ± 0.0002 Å
• c: 15.9983 ± 0.0005 Å
• α: 90°
• β: 106.12 ± 0.003°
• γ: 90°
• Cell volume: 1374.79 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes