Information card for entry 7226230

Structure parameters

• Chemical name: melohemsine D
• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: O=C1Nc2c([C@@]34CCN5CC[C@H](O)[C@](C[C@]13C(=O)OC)(C=C)[C@@H]45)cccc2
• Title of publication: Melohemsines A-I, melodinus-type alkaloids from Melodinus hemsleyanus
• Authors of publication: Zhang, Jian; Ding, Yun; Huang, Xiao-Jun; Jiang, Renwang; Wang, Ying; Sun, Ping-Hua; Fan, Run-zhu; Zhang, Xiao-Qi; Ye, Wen-Cai
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.31578 ± 0.00008 Å
• b: 12.31578 ± 0.00008 Å
• c: 13.37214 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2028.27 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No