Information card for entry 1553296

Structure parameters

• Formula: C9 H11 N O3
• Calculated formula: C9 H11 N O3
• SMILES: O=C1NC(=O)[C@]2([C@@H]1[C@H]1O[C@@H]2CC1)C
• 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: 5.376 ± 0.0005 Å
• b: 11.9366 ± 0.0011 Å
• c: 13.1122 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 841.43 ± 0.14 ų
• Cell temperature: 104.3 K
• Ambient diffraction temperature: 104.3 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: 0.0373
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No