Information card for entry 2242887

Structure parameters

• Chemical name: 4-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-Isopropyl-5-methylcyclohexyl] 2-methyl (2<i>S</i>,4<i>S</i>,5<i>R</i>)-1-[(2<i>S</i>,3<i>R</i>,5<i>R</i>)-5-methoxycarbonyl-2-(2-methylphenyl)pyrrolidine-3-carbonyl]-5-(2-methylphenyl)pyrrolidine-2,4-dicarboxylate
• Formula: C38 H50 N2 O7
• Calculated formula: C38 H50 N2 O7
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)O[C@H]1[C@H](C(C)C)CC[C@@H](C)C1)c1c(cccc1)C)C(=O)[C@H]1[C@H](N[C@H](C1)C(=O)OC)c1c(cccc1)C
• Title of publication: Crystal structure of 4-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyl] 2-methyl (2<i>S</i>,4<i>S</i>,5<i>R</i>)-1-[(2<i>S</i>,3<i>R</i>,5<i>R</i>)-5-methoxycarbonyl-2-(2-methylphenyl)pyrrolidine-3-carbonyl]-5-(2-methylphenyl)pyrrolidine-2,4-dicarboxylate
• Authors of publication: Ivantcova, Polina M.; Sokolov, Mikhail N.; Kudryavtsev, Konstantin V.; Churakov, Andrei V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 537 - 539
• a: 10.993 ± 0.008 Å
• b: 13.198 ± 0.01 Å
• c: 23.799 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3453 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes