Information card for entry 1506239

Structure parameters

• Formula: C14 H13 Br O4
• Calculated formula: C14 H13 Br O4
• SMILES: Brc1ccc(/C=C/2CC2(C(=O)OC)C(=O)OC)cc1
• Title of publication: Intermolecular tandem addition-cyclization of bromoallenes: a facile synthesis of methylenecyclopropyl carboxylates and polysubstituted furans.
• Authors of publication: Xu, Lubin; Huang, Xian; Zhong, Fangrui
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5061 - 5064
• a: 7.928 ± 0.0013 Å
• b: 7.9969 ± 0.0013 Å
• c: 12.261 ± 0.002 Å
• α: 83.526 ± 0.003°
• β: 78.836 ± 0.003°
• γ: 62.414 ± 0.003°
• Cell volume: 675.69 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No