Information card for entry 1508788

Structure parameters

• Formula: C20 H16 Br2 Cl3 N O5
• Calculated formula: C20 H16 Br2 Cl3 N O5
• SMILES: Brc1ccc(Br)c2c1CC(=C(c1ccc(cc1)N(=O)=O)OC2)C(=O)OCC.C(Cl)(Cl)Cl
• 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: 25.297 ± 0.003 Å
• b: 11.5939 ± 0.0014 Å
• c: 16.0976 ± 0.0016 Å
• α: 90°
• β: 93.893 ± 0.002°
• γ: 90°
• Cell volume: 4710.4 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No