Information card for entry 2218743

Structure parameters

• Common name: Swietenolide monohydrate
• Chemical name: Methyl 4-(3-furyl)-α,10-dihydroxy-4a,7,9,9-tetramethyl-2,13-dioxo- 1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-7,11-methano-2<i>H</i>- cycloocta[<i>f</i>][2]benzopyran-8-acetate monohydrate
• Formula: C27 H36 O9
• Calculated formula: C27 H36 O9
• SMILES: O=C1[C@]2([C@H](C([C@H](O)[C@@H]1CC1=C3[C@@](CC[C@H]21)([C@@H](OC(=O)C3)c1ccoc1)C)(C)C)[C@@H](O)C(=O)OC)C.O
• Title of publication: Swietenolide monohydrate
• Authors of publication: Tan, Seok-Keik; Osman, Hasnah; Wong, Keng-Chong; Fun, Hoong-Kun; Chantrapromma, Suchada
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1267 - o1268
• a: 11.5897 ± 0.0001 Å
• b: 8.8972 ± 0.0001 Å
• c: 11.7397 ± 0.0001 Å
• α: 90°
• β: 90.571 ± 0.001°
• γ: 90°
• Cell volume: 1210.49 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0398
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes