Information card for entry 2201613

Structure parameters

• Chemical name: Cyclopropyl meta-nitrophenyl ketone
• Formula: C10 H9 N O3
• Calculated formula: C10 H9 N O3
• SMILES: O=N(=O)c1cc(ccc1)C(=O)C1CC1
• Title of publication: Cyclopropyl <i>m</i>-nitrophenyl ketone
• Authors of publication: Kolb, Vera M.; Donahue, Matthew G.; Putnam, Eric A.; Meyers, Cal Y.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1161 - o1163
• a: 11.438 ± 0.002 Å
• b: 11.438 ± 0.002 Å
• c: 14.284 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1868.7 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes