Information card for entry 2019087

Structure parameters

• Chemical name: Methyl (1<i>RS</i>,3<i>SR</i>,3a<i>RS</i>,6a<i>SR</i>)-5-(4-chlorophenyl)-1-methyl-3-(3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-4,6-dioxooctahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
• Formula: C25 H23 Cl N4 O4
• Calculated formula: C25 H23 Cl N4 O4
• SMILES: [C@@]1(N[C@@H]([C@@H]2C(=O)N(C(=O)[C@H]12)c1ccc(Cl)cc1)c1c(nn(c1)c1ccccc1)C)(C(=O)OC)C.[C@]1(N[C@H]([C@H]2C(=O)N(C(=O)[C@@H]12)c1ccc(Cl)cc1)c1c(nn(c1)c1ccccc1)C)(C(=O)OC)C
• Title of publication: Two methyl 3-(1<i>H</i>-pyrazol-4-yl)octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylates form different hydrogen-bonded sheets
• Authors of publication: Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 915 - 919
• a: 16.565 ± 0.003 Å
• b: 6.9529 ± 0.0005 Å
• c: 21.01 ± 0.004 Å
• α: 90°
• β: 110.465 ± 0.011°
• γ: 90°
• Cell volume: 2267.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1161
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes