Information card for entry 2221291

Structure parameters

• Chemical name: 8,14-secogammacera-7,14(27)-diene-3,21-dione
• Formula: C27 H32 O9
• Calculated formula: C27 H32 O9
• SMILES: O(C)C(=O)[C@H]1O[C@]23O[C@H]4[C@@H](C[C@@]3(O)C(=O)C([C@@H]1[C@H]2C)(C)C)C1[C@@](CC4)(C)[C@H](OC(=O)C=1)c1ccoc1
• Title of publication: Kokosanolide from the seed of <i>Lansium domesticum </i>Corr.
• Authors of publication: Mayanti, Tri; Supratman, Unang; Mukhtar, Mat Ropi; Awang, Khalijah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o750
• a: 8.8326 ± 0.0001 Å
• b: 12.8977 ± 0.0002 Å
• c: 11.1555 ± 0.0001 Å
• α: 90°
• β: 110.777 ± 0.001°
• γ: 90°
• Cell volume: 1188.19 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes