Information card for entry 2237301

Structure parameters

• Chemical name: (1<i>SR</i>,3<i>RS</i>,3a<i>SR</i>,6a<i>RS</i>)-Methyl 5-methyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4- <i>c</i>]pyrrole-1-carboxylate
• Formula: C16 H15 F3 N2 O4
• Calculated formula: C16 H15 F3 N2 O4
• SMILES: N1[C@@H]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1c1ccccc1C(F)(F)F)C)C(=O)OC.N1[C@H]([C@H]2C(=O)N(C(=O)[C@H]2[C@H]1c1ccccc1C(F)(F)F)C)C(=O)OC
• Title of publication: (1<i>SR</i>,3<i>RS</i>,3a<i>SR</i>,6a<i>RS</i>)-Methyl 5-methyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate
• Authors of publication: Kudryavtsev, Konstantin V.; Ivantcova, Polina M.; Churakov, Andrei V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o161 - o162
• a: 11.6168 ± 0.0004 Å
• b: 12.7385 ± 0.0005 Å
• c: 21.2429 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3143.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes