Information card for entry 4023660

Structure parameters

• Formula: C30 H28 O4
• Calculated formula: C30 H28 O4
• SMILES: O=C(OCC)C1(Cc2c(C3(c4c(C(=C3)c3ccccc3)cccc4)C1)cccc2)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: 15.875 ± 0.006 Å
• b: 7.837 ± 0.003 Å
• c: 20.502 ± 0.008 Å
• α: 90°
• β: 107.938 ± 0.005°
• γ: 90°
• Cell volume: 2426.8 ± 1.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No