Information card for entry 1508786

Structure parameters

• Formula: C19 H15 N O4
• Calculated formula: C19 H15 N O4
• SMILES: c1ccc2c(c1)cc(c(c2)C(=O)OCC)c1ccc(cc1)N(=O)=O
• 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: 7.6981 ± 0.001 Å
• b: 10.9144 ± 0.0014 Å
• c: 19.206 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No