Information card for entry 2241848

Structure parameters

• Chemical name: 5a(<i>RS</i>),6(<i>RS</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: 8.47 ± 0.0017 Å
• b: 8.51 ± 0.0017 Å
• c: 8.59 ± 0.0017 Å
• α: 94.04 ± 0.03°
• β: 111.12 ± 0.03°
• γ: 105.17 ± 0.03°
• Cell volume: 548 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes