Information card for entry 4105776

Structure parameters

• Formula: C18 H16 O
• Calculated formula: C18 H16 O
• SMILES: O=C1C(=C(c2ccccc2)C1(C)C)c1ccccc1
• Title of publication: A Straightforward Synthesis of Cyclobutenones via a Tandem Michael Addition/Cyclization Reaction of 2,3-Allenoates with Organozincs
• Authors of publication: Guobi Chai; Shangze Wu; Chunling Fu; Shengming Ma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3740 - 3743
• a: 9.0113 ± 0.0012 Å
• b: 9.5129 ± 0.0012 Å
• c: 16.236 ± 0.002 Å
• α: 90°
• β: 96.7 ± 0.004°
• γ: 90°
• Cell volume: 1382.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No