Information card for entry 4023232

Structure parameters

• Formula: C11 H12 N2 O3
• Calculated formula: C11 H12 N2 O3
• SMILES: C1(=O)CC[C@@H]([C@@H](c2ccccc2)N1)N(=O)=O.C1(=O)CC[C@H]([C@H](c2ccccc2)N1)N(=O)=O
• Title of publication: An Efficient Method for the Synthesis of Nitropiperidones
• Authors of publication: José Luis García Ruano; Teresa de Haro; Rajinder Singh; M. Belén Cid
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1150 - 1153
• a: 9.4397 ± 0.0012 Å
• b: 11.6437 ± 0.0014 Å
• c: 9.704 ± 0.0012 Å
• α: 90°
• β: 104.825 ± 0.004°
• γ: 90°
• Cell volume: 1031.1 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No