Information card for entry 8103275

Structure parameters

• Formula: C38 H52 N2 O12
• Calculated formula: C38 H52 N2 O12
• SMILES: O(c1cc(c2C[C@@H]3N(CC[C@]4(CC(=O)C(=C[C@H]34)OC)c2c1O)C)c1cc(OC)c(O)c2c1C[C@@H]1N(CC[C@@]32CC(=O)C(=C[C@H]13)OC)C)C.O.O.O.O
• Title of publication: Crystal structure of 1,1'-disinomenine tetrahydrate, C38H44N2O8 · 4H2O
• Authors of publication: Xiao-Ling Wang; Bing-Rui Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 93
• a: 9.101 ± 0.002 Å
• b: 9.559 ± 0.002 Å
• c: 21.03 ± 0.005 Å
• α: 90°
• β: 93.879 ± 0.003°
• γ: 90°
• Cell volume: 1825.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0474
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No