Information card for entry 2243169

Structure parameters

• Chemical name: 6-(4-Ethoxybenzylidene)-6,7,8,9-tetrahydro-5<i>H</i>-benzo[7]annulen-5-one
• Formula: C20 H20 O2
• Calculated formula: C20 H20 O2
• SMILES: C1(=O)/C(=C/c2ccc(cc2)OCC)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: 12.6208 ± 0.0002 Å
• b: 14.9969 ± 0.00017 Å
• c: 8.39151 ± 0.00012 Å
• α: 90°
• β: 108.681 ± 0.0017°
• γ: 90°
• Cell volume: 1504.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes