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Information card for entry 2242887
Preview
| Coordinates | 2242887.cif |
|---|---|
| Structure factors | 2242887.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242887.cif 2242887.hkl |
| 214467 | 2019-04-03 | cif/ hkl/ Adding structures of 2242887 via cif-deposit CGI script. |
2242887.cif 2242887.hkl |
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Users of the data should acknowledge the original authors of the
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