Information card for entry 2007399

Structure parameters

• Formula: C21 H18 O2
• Calculated formula: C21 H18 O2
• SMILES: O1c2ccccc2C(=O)[C@]2(C1)[C@H]1C=C[C@H](C1)[C@H]2c1ccccc1.O1c2ccccc2C(=O)[C@@]2(C1)[C@@H]1C=C[C@@H](C1)[C@@H]2c1ccccc1
• Title of publication: 3-Phenylspiro[bicyclo[2.2.1]hept-5-ene-2,3'-chroman]-4'-one
• Authors of publication: Puviarasan, Krishnan.; Govindasamy, Lakshmanan.; Velmurugan, Devadesan.; Shanmuga Sundara Raj, Sivanantha Perumal.; Shanmuga sundaram, Muthian.; Raghunathan, Raghavachary.; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 961 - 963
• a: 6.739 ± 0.001 Å
• b: 10.731 ± 0.001 Å
• c: 11.606 ± 0.001 Å
• α: 100.96 ± 0.001°
• β: 98.01 ± 0.001°
• γ: 105.11 ± 0.01°
• Cell volume: 779.55 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No