Information card for entry 2241847

Structure parameters

• Chemical name: 5a(<i>RS</i>),6(<i>SR</i>),7(<i>RS</i>),9a(<i>SR</i>),9b(<i>SR</i>)-5-Oxo-1,2,3,5,5a,6,7,9b-octahydro-7,9a-epoxypyrrolo[2,1-<i>a</i>]isoindole-6-carboxylic acid
• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: C1CCN2C(=O)[C@H]3[C@H]([C@@H]4C=C[C@@]3([C@@H]12)O4)C(=O)O.C1CCN2C(=O)[C@@H]3[C@@H]([C@H]4C=C[C@]3([C@H]12)O4)C(=O)O
• Title of publication: Crystal structures of the two epimers from the unusual thermal C6-epimerization of 5-oxo-1,2,3,5,5a,6,7,9b-octahydro-7,9a-epoxypyrrolo[2,1-<i>a</i>]isoindole-6-carboxylic acid, 5a(<i>RS</i>),6(<i>SR</i>),7(<i>RS</i>),9a(<i>SR</i>),9b(<i>SR</i>) and 5a(<i>RS</i>),6(<i>RS</i>),7(<i>RS</i>),9a(<i>SR</i>),9b(<i>SR</i>)
• Authors of publication: Poplevin, Dmitry S.; Zubkov, Fedor I.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1429 - 1433
• a: 11.045 ± 0.002 Å
• b: 9.2023 ± 0.0018 Å
• c: 11.062 ± 0.002 Å
• α: 90°
• β: 100.91 ± 0.03°
• γ: 90°
• Cell volume: 1104 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes