Information card for entry 2237535

Structure parameters

• Chemical name: [4-(4-Methoxyphenyl)-1-methyl-3-nitropyrrolidin-3-yl]methanol
• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: COc1ccc(cc1)[C@@H]1[C@](CO)(CN(C)C1)N(=O)=O.COc1ccc(cc1)[C@H]1[C@@](CO)(CN(C)C1)N(=O)=O
• Title of publication: [4-(4-Methoxyphenyl)-1-methyl-3-nitropyrrolidin-3-yl]methanol
• Authors of publication: Prathebha, K.; Sathya, S.; Usha, G.; Sivakumar, N.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o372
• a: 11.6827 ± 0.001 Å
• b: 11.1912 ± 0.0011 Å
• c: 11.1789 ± 0.0011 Å
• α: 90°
• β: 109.118 ± 0.002°
• γ: 90°
• Cell volume: 1381 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes