Information card for entry 2234078

Structure parameters

• Common name: <i>N</i>-2-hydroxyethyl unsaturated norcantharidin
• Chemical name: <i>exo</i>,<i>exo</i>-4-(2-Hydroxyethyl)-10-oxa-4- azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Formula: C10 H11 N O4
• Calculated formula: C10 H11 N O4
• SMILES: [C@@H]12[C@H]3[C@@H]([C@@H](C=C1)O2)C(=O)N(C3=O)CCO
• Title of publication: <i>exo</i>,<i>exo</i>-4-(2-Hydroxyethyl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Authors of publication: Tan, Xue-Jie; Li, Chen-Guang; Xing, Dian-Xiang; Liu, Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o866
• a: 5.4619 ± 0.0012 Å
• b: 6.8337 ± 0.0015 Å
• c: 12.546 ± 0.003 Å
• α: 90°
• β: 92.047 ± 0.003°
• γ: 90°
• Cell volume: 467.98 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes