Information card for entry 1545406

Structure parameters

• Formula: C11 H10 N2 O5
• Calculated formula: C11 H10 N2 O5
• SMILES: COc1cccc2[C@H]3O[C@H](C(=NO3)N(=O)=O)Cc12.COc1cccc2[C@@H]3O[C@@H](C(=NO3)N(=O)=O)Cc12
• 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: 4.8748 ± 0.0008 Å
• b: 17.909 ± 0.003 Å
• c: 23.571 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2057.8 ± 0.6 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No