Information card for entry 4519420

Structure parameters

• Formula: C22 H22 O3
• Calculated formula: C22 H22 O3
• SMILES: O=C1/C(=C/c2ccc(OC)cc2)CCC/C1=C\c1ccc(OC)cc1
• Title of publication: Structure–Property Relationships of Dibenzylidenecyclohexanones
• Authors of publication: Fomina, Marina V.; Vatsadze, Sergey Z.; Freidzon, Alexandra Ya.; Kuz’mina, Lyudmila G.; Moiseeva, Anna A.; Starostin, Roman O.; Nuriev, Vyacheslav N.; Gromov, Sergey P.
• Journal of publication: ACS Omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 10087 - 10099
• a: 8.8899 ± 0.0003 Å
• b: 9.4022 ± 0.0003 Å
• c: 20.6943 ± 0.0007 Å
• α: 90°
• β: 100.172 ± 0.001°
• γ: 90°
• Cell volume: 1702.54 ± 0.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0513
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No