Information card for entry 2235914

Structure parameters

• Common name: Andirobin
• Chemical name: methyl 2-{(1<i>R</i>,2<i>R</i>)-2-[(1a<i>S</i>,4<i>S</i>,4a<i>S</i>,8a<i>S</i>)- 4-(furan-3-yl)-4a-methyl-8-methylene-2- oxooctahydrooxireno[2,3-<i>d</i>]isochromen-7-yl]-2,6,6-trimethyl- 5-oxocyclohex-3-en-1-yl}acetate
• Formula: C27 H32 O7
• Calculated formula: C27 H32 O7
• SMILES: C1=CC(=O)C([C@@H](CC(=O)OC)[C@@]1([C@H]1C(=C)[C@@]23[C@](CC1)([C@@H](c1cocc1)OC(=O)[C@@H]2O3)C)C)(C)C
• Title of publication: Andirobin from <i>X. moluccensis</i>
• Authors of publication: Jittaniyom, Chutima; Sommit, Damrong; Muangsin, Nongnuj; Pudhom, Khanitha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2550 - o2551
• a: 8.8125 ± 0.0005 Å
• b: 12.5907 ± 0.0007 Å
• c: 21.9393 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2434.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes