Information card for entry 2242393

Structure parameters

• Chemical name: (4-Nitrophenyl)methyl 2,3-dihydro-1<i>H</i>-pyrrole-1-carboxylate
• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: O=C(OCc1ccc(N(=O)=O)cc1)N1CCC=C1
• Title of publication: (4-Nitrophenyl)methyl 2,3-dihydro-1<i>H</i>-pyrrole-1-carboxylate: crystal structure and Hirshfeld analysis
• Authors of publication: Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Garcia, Ariel L. L.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 371 - 375
• a: 9.0385 ± 0.0003 Å
• b: 12.2518 ± 0.0004 Å
• c: 10.5452 ± 0.0003 Å
• α: 90°
• β: 96.102 ± 0.001°
• γ: 90°
• Cell volume: 1161.14 ± 0.06 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0482
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes