Information card for entry 1507867

Structure parameters

• Formula: C23 H30 N2 O6
• Calculated formula: C23 H30 N2 O6
• SMILES: O1[C@]23Nc4c([C@@]53CC[N+]3([C@H](C2=O)[C@H]([C@@]5(C1)C(=O)[O-])/C(=C\C)C3)C)cccc4.OC.OC
• Title of publication: Calophyline A, a new rearranged monoterpenoid indole alkaloid from Winchia calophylla.
• Authors of publication: Li, Li-Mei; Yang, Tai; Liu, Yang; Liu, Jin; Li, Min-Hui; Wang, Yan-Tang; Yang, Shu-Xia; Zou, Qiang; Li, Guo-You
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3450 - 3453
• a: 10.1186 ± 0.0003 Å
• b: 12.1557 ± 0.0003 Å
• c: 16.747 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2059.86 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0479
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No