Information card for entry 8105769

Structure parameters

• Formula: C30 H44 N2 O9
• Calculated formula: C30 H44 N2 O9
• SMILES: O[C@H]1CC[C@@]2([C@H]3[C@H](OC)[C@]4(O)[C@]5(O)[C@@H]6[C@H]([C@]13[C@@H]4N(C2)CC)C[C@@H]([C@@H]6O)[C@@H](OC)C5)COC(=O)c1c(N)cccc1.O
• Title of publication: Crystal structure of ajacisine D monohydrate, C30H44N2O9
• Authors of publication: Li, Guo-Qiang; Xu, Qing-Peng; Zhao, Yi-Ting; Li, Yun-Yi; Li, Yao-Lan; Wang, Guo-Cai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 527 - 529
• a: 7.9827 ± 0.0003 Å
• b: 12.6787 ± 0.0006 Å
• c: 14.0183 ± 0.0009 Å
• α: 90°
• β: 90.903 ± 0.005°
• γ: 90°
• Cell volume: 1418.62 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No