Information card for entry 4025210

Structure parameters

• Formula: C25 H19 Br O
• Calculated formula: C25 H19 Br O
• SMILES: Brc1ccc(C(=O)[C@@H]2[C@H](C(=C)C=C2)c2ccc(cc2)c2ccccc2)cc1.Brc1ccc(C(=O)[C@H]2[C@@H](C(=C)C=C2)c2ccc(cc2)c2ccccc2)cc1
• Title of publication: A Synthetic Protocol of Trans-Substituted Cyclopentenes via the Ring-Opening Rearrangement of MCP Alkenyl Derivatives
• Authors of publication: Xiang-Ying Tang; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 902 - 905
• a: 6.3664 ± 0.001 Å
• b: 8.9574 ± 0.0014 Å
• c: 34.323 ± 0.005 Å
• α: 90°
• β: 94.721 ± 0.003°
• γ: 90°
• Cell volume: 1950.7 ± 0.5 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: 0.1044
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No