Information card for entry 2224624

Structure parameters

• Chemical name: 1-benzoyl-3,3-dinitroazetidine
• Formula: C10 H9 N3 O5
• Calculated formula: C10 H9 N3 O5
• SMILES: N1(C(=O)c2ccccc2)CC(C1)(N(=O)=O)N(=O)=O
• Title of publication: 1-Benzoyl-3,3-dinitroazetidine
• Authors of publication: Yan, Biao; Ma, Hai-Xia; Li, Jun-Feng; Guan, Yu-Lei; Song, Ji-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o57
• a: 13.176 ± 0.004 Å
• b: 6.2344 ± 0.0019 Å
• c: 13.522 ± 0.004 Å
• α: 90°
• β: 92.612 ± 0.006°
• γ: 90°
• Cell volume: 1109.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes