Information card for entry 1553295

Structure parameters

• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• SMILES: O=C1NC(=O)[C@@]2(C)[C@H]3O[C@H](CC3)[C@@]12CO
• Title of publication: Cantharimide and Its Derivatives from the Blister Beetle Mylabris phalerata Palla.
• Authors of publication: Zeng, Yao-Bo; Liu, Xiao-Ling; Zhang, Yi; Li, Chuang-Jun; Zhang, Dong-Ming; Peng, Yao-Zong; Zhou, Xing; Du, Hong-Fei; Tan, Chun-Bing; Zhang, Yu-Yu; Yang, Da-Jian
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 2032 - 2038
• a: 7.33508 ± 0.00019 Å
• b: 7.7336 ± 0.0002 Å
• c: 16.8499 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 955.84 ± 0.04 ų
• Cell temperature: 100.3 K
• Ambient diffraction temperature: 100.3 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No