Information card for entry 2215782

Structure parameters

• Chemical name: Methyl 6-methoxygambogate
• Formula: C40 H48 O8
• Calculated formula: C40 H48 O8
• SMILES: COC(=O)/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c5O[C@](C)(CCC=C(C)C)C=Cc5c(c2C(=O)C4=C[C@@H](C1=O)C3)OC)(C)C)C
• Title of publication: Methyl 6-methoxygambogate
• Authors of publication: Wenyuan Liu; Feng Feng; Xiaobing Wang; Qinglong Guo; Qidong You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4319 - o4319
• a: 7.865 ± 0.003 Å
• b: 17.017 ± 0.007 Å
• c: 13.711 ± 0.006 Å
• α: 90°
• β: 105.322 ± 0.006°
• γ: 90°
• Cell volume: 1769.8 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes