Information card for entry 1508783

Structure parameters

• Formula: C14 H12 Br2 O2
• Calculated formula: C14 H12 Br2 O2
• SMILES: Brc1ccc(Br)c2c1cc(c(c2)C)C(=O)OCC
• Title of publication: Direct Synthesis of Substituted Naphthalenes from 1,3-Dicarbonyl Compounds and 1,2-Bis(halomethyl)benzenes Including a Novel Rearrangement Aromatization of Benzo[c]oxepine.
• Authors of publication: Wang, Jun-Gang; Wang, Meng; Xiang, Jia-Chen; Zhu, Yan-Ping; Xue, Wei-Jian; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6060 - 6063
• a: 8.366 ± 0.003 Å
• b: 8.94 ± 0.003 Å
• c: 9.697 ± 0.003 Å
• α: 74.904 ± 0.004°
• β: 80.91 ± 0.004°
• γ: 71.519 ± 0.004°
• Cell volume: 661.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No