Information card for entry 4023661

Structure parameters

• Formula: C31 H30 O4
• Calculated formula: C31 H30 O4
• SMILES: O=C(OCC)C1(CC(=C=C(c2ccccc2)c2ccccc2)c2c(ccc(C)c2)C1)C(=O)OCC
• Title of publication: Controllable One-Step Synthesis of Spirocycles, Polycycles, and Di- and Tetrahydronaphthalenes from Aryl-Substituted Propargylic Alcohols
• Authors of publication: Wen Huang; Pengzhi Zheng; Zhengxing Zhang; Ruiting Liu; Zhenxia Chen; Xigeng Zhou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6845 - 6848
• a: 12.989 ± 0.006 Å
• b: 9.804 ± 0.004 Å
• c: 20.082 ± 0.009 Å
• α: 90°
• β: 98.805 ± 0.006°
• γ: 90°
• Cell volume: 2527.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1074
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No