Information card for entry 2021936

Structure parameters

• Common name: norcantharidine - 2-aminoethanol
• Chemical name: (3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-(2-Hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione
• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• 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: 10.035 ± 0.0017 Å
• b: 5.5937 ± 0.0013 Å
• c: 8.9634 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 503.14 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes