Information card for entry 1545404

Structure parameters

• Formula: C15 H20 N2 O7
• Calculated formula: C15 H20 N2 O7
• SMILES: C(=N\O)(C(Cc1c(cc(c(c1)OC)OC(C)C)N(=O)=O)OC=O)\C
• Title of publication: Construction of Nitrated Benzo[3.3.1]bicyclic Acetal/Ketal Core via Nitration of o-Carbonyl Allylbenzenes.
• Authors of publication: Chan, Chieh-Kai; Tsai, Yu-Lin; Chang, Meng-Yang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1358 - 1361
• a: 10.6032 ± 0.0008 Å
• b: 14.4941 ± 0.0012 Å
• c: 21.7899 ± 0.0018 Å
• α: 90°
• β: 91.159 ± 0.003°
• γ: 90°
• Cell volume: 3348.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No