Information card for entry 1545402

Structure parameters

• Formula: C16 H17 N3 O8
• Calculated formula: C16 H17 N3 O8
• SMILES: O=N(=O)C1=NO[C@@H]2O[C@H]1Cc1c(OC3CCCC3)c(OC)cc(N(=O)=O)c21.O=N(=O)C1=NO[C@H]2O[C@@H]1Cc1c(OC3CCCC3)c(OC)cc(N(=O)=O)c21
• 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: 20.8281 ± 0.0011 Å
• b: 4.7751 ± 0.0002 Å
• c: 16.9177 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1682.57 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No