Information card for entry 1503246

Structure parameters

• Formula: C19 H19 Br O2
• Calculated formula: C19 H19 Br O2
• SMILES: Brc1ccc([C@@H]2[C@@]3(OC4=C(C(=O)CC(C4)(C)C)C=C3)C2)cc1.Brc1ccc([C@H]2[C@]3(OC4=C(C(=O)CC(C4)(C)C)C=C3)C2)cc1
• Title of publication: Thermally induced electrocyclic reaction of methylenecyclopropane methylene diketone derivatives: a facile method for the synthesis of spiro[2.5]octa-3,5-dienes.
• Authors of publication: Tang, Xiang-Ying; Wei, Yin; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 5120 - 5123
• a: 25.683 ± 0.003 Å
• b: 12.1372 ± 0.0013 Å
• c: 11.0178 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3434.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No