Information card for entry 2226910

Structure parameters

• Chemical name: Methyl 1-{4-[(<i>S</i>)-2-(methoxycarbonyl)pyrrolidin-1-yl]- 3,6-dioxocyclohexa-1,4-dien-1-yl}pyrrolidine-2-carboxylate
• Formula: C18 H22 N2 O6
• Calculated formula: C18 H22 N2 O6
• SMILES: COC(=O)[C@@H]1CCCN1C1=CC(=O)C(=CC1=O)N1CCC[C@H]1C(=O)OC
• Title of publication: Methyl 1-{4-[(<i>S</i>)-2-(methoxycarbonyl)pyrrolidin-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}pyrrolidine-2-carboxylate
• Authors of publication: Garden, Simon J.; Skakle, Janet M. S.; Tiekink, Edward R. T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2071
• a: 11.4728 ± 0.0005 Å
• b: 7.1556 ± 0.0004 Å
• c: 11.7882 ± 0.0007 Å
• α: 90°
• β: 111.23 ± 0.003°
• γ: 90°
• Cell volume: 902.07 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes