Information card for entry 1508785

Structure parameters

• Formula: C23 H14 Br2 O
• Calculated formula: C23 H14 Br2 O
• SMILES: Brc1c2c(c(Br)cc1)cc(c(c2)C(=O)c1ccccc1)c1ccccc1
• 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: 9.9684 ± 0.0014 Å
• b: 10.5486 ± 0.0015 Å
• c: 10.7325 ± 0.0017 Å
• α: 109.747 ± 0.002°
• β: 98.305 ± 0.002°
• γ: 112.538 ± 0.002°
• Cell volume: 931.1 ± 0.2 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: 0.0651
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No