Information card for entry 2236573

Structure parameters

• Common name: Salvinorin B methoxymethyl ether
• Chemical name: Methyl (2<i>S</i>,4a<i>R</i>,6a<i>R</i>,7<i>R</i>,9<i>S</i>,10a<i>S</i>,10b<i>R</i>)- 2-(3-furyl)-9-methoxymethoxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a- octahydro-1<i>H</i>-benzo[<i>f</i>]isochromene-7-carboxylate
• Formula: C23 H30 O8
• Calculated formula: C23 H30 O8
• SMILES: COCO[C@H]1C[C@@H](C(=O)OC)[C@]2([C@H](C1=O)[C@@]1(C)C[C@H](OC(=O)[C@@H]1CC2)c1cocc1)C
• Title of publication: Salvinorin B methoxymethyl ether
• Authors of publication: Munro, Thomas A.; Ho, Douglas M.; Cohen, Bruce M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3225 - o3226
• a: 27.8848 ± 0.0007 Å
• b: 6.2415 ± 0.0002 Å
• c: 12.8212 ± 0.0003 Å
• α: 90°
• β: 107.351 ± 0.001°
• γ: 90°
• Cell volume: 2129.9 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes