Information card for entry 2242403

Structure parameters

• Chemical name: (1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-dihydro-1<i>H</i>-pyrrole-1-carboxylate
• Formula: C28 H34 N2 O5
• Calculated formula: C28 H34 N2 O5
• SMILES: N1([C@H](C=CC1)c1ccc(OC)cc1)C(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)(C)c1ccc(N(=O)=O)cc1
• Title of publication: (1<i>R</i>,2<i>S</i>,5<i>R</i>)-5-Methyl-2-[2-(4-nitrophenyl)propan-2-yl]cyclohexyl 2-(4-methoxyphenyl)-2,5-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.; Machado, Angelo H. 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: 414 - 418
• a: 10.3142 ± 0.001 Å
• b: 6.1114 ± 0.0008 Å
• c: 20.844 ± 0.003 Å
• α: 90°
• β: 92.83 ± 0.01°
• γ: 90°
• Cell volume: 1312.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1094
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes