Information card for entry 2012552

Structure parameters

• Chemical name: methyl-5-(S)-[2-(S)-methoxycarbonyl)-2,3,4,5-tetrahydropyrrol-1-ylcarbonyl]- 1-(4-methylphenyl)-4,5-dihydropyrazole-3-carboxylate. methyl-5-(S)-[2-(R)-methoxycarbonyl)-2,3,4,5-tetrahydropyrrol-1-ylcarbonyl]- 1-(4-methylphenyl)-4,5-dihydropyrazole-3-carboxylate co-crystal (1/1)
• Formula: C38 H46 N6 O10
• Calculated formula: C38 H46 N6 O10
• SMILES: N1(N=C(C[C@H]1C(=O)N1CCC[C@H]1C(=O)OC)C(=O)OC)c1ccc(cc1)C.N1(N=C(C[C@@H]1C(=O)N1CCC[C@H]1C(=O)OC)C(=O)OC)c1ccc(cc1)C
• Title of publication: The diastereoisomers methyl 5-(<i>S</i>)-[2-(<i>R</i>)/(<i>S</i>)-methoxycarbonyl)-2,3,4,5-tetrahydropyrrol-1-ylcarbonyl]-1-(4-methylphenyl)-4,5-dihydropyrazole-3-carboxylate
• Authors of publication: Pilati, Tullio; Casalone, Gianluigi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o178 - o180
• a: 12.5056 ± 0.0014 Å
• b: 13.3082 ± 0.0016 Å
• c: 12.9491 ± 0.0014 Å
• α: 90°
• β: 117.695 ± 0.002°
• γ: 90°
• Cell volume: 1908.2 ± 0.4 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: 0.05
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes