Information card for entry 2241750

Structure parameters

• Chemical name: [3-(3-Nitrophenyl)oxiran-2-yl](phenyl)methanone
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: O=C([C@H]1O[C@@H]1c1cccc(N(=O)=O)c1)c1ccccc1.O=C([C@@H]1O[C@H]1c1cccc(N(=O)=O)c1)c1ccccc1
• Title of publication: Two polymorphs of <i>trans</i>-[3-(3-nitrophenyl)oxiran-2-yl](phenyl)methanone
• Authors of publication: Greenberg, Fred H.; Nazarenko, Alexander Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 1054 - 1059
• a: 7.8463 ± 0.0005 Å
• b: 16.2514 ± 0.0009 Å
• c: 10.2032 ± 0.0006 Å
• α: 90°
• β: 108.839 ± 0.002°
• γ: 90°
• Cell volume: 1231.35 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0558
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes