Information card for entry 2237927

Structure parameters

• Chemical name: [(2<i>R</i>,3<i>R</i>)-3-(4-Nitrophenyl)aziridin-2-yl]methanol monohydrate
• Formula: C9 H12 N2 O4
• Calculated formula: C9 H12 N2 O4
• SMILES: N1[C@H]([C@H]1c1ccc(cc1)N(=O)=O)CO.O
• Title of publication: [(2<i>R</i>,3<i>R</i>)-3-(4-Nitrophenyl)aziridin-2-yl]methanol monohydrate
• Authors of publication: Gaumet, V.; Denis, C.; Leal, F.; Madesclaire, M.; Zaitsev, V. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o927
• a: 6.3064 ± 0.0002 Å
• b: 5.4695 ± 0.0002 Å
• c: 14.6481 ± 0.0005 Å
• α: 90°
• β: 94.303 ± 0.002°
• γ: 90°
• Cell volume: 503.83 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes