Information card for entry 4023663

Structure parameters

• Formula: C31 H28 Cl2 O5
• Calculated formula: C31 H28 Cl2 O5
• SMILES: Clc1ccc(C2(c3c(OC)ccc4CC(CC(=C2)c34)(C(=O)OCC)C(=O)OCC)c2ccc(Cl)cc2)cc1
• 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: 10.96 ± 0.004 Å
• b: 10.59 ± 0.004 Å
• c: 24.175 ± 0.009 Å
• α: 90°
• β: 92.622 ± 0.005°
• γ: 90°
• Cell volume: 2803 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1096
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No