Information card for entry 2021933

Structure parameters

• Chemical name: (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-Phenyl-3a,4,7,7a-tetrahydro-4,7-epoxy-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
• Formula: C14 H11 N O3
• Calculated formula: C14 H11 N O3
• SMILES: [C@H]12[C@@H]3[C@H]([C@H](C=C1)O2)C(=O)N(C3=O)c1ccccc1
• Title of publication: Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism
• Authors of publication: Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 75 - 86
• a: 9.419 ± 0.004 Å
• b: 8.322 ± 0.003 Å
• c: 14.342 ± 0.006 Å
• α: 90°
• β: 93.612 ± 0.006°
• γ: 90°
• Cell volume: 1122 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes