Information card for entry 2235185

Structure parameters

• Common name: 14-Deoxyisogarcinol
• Chemical name: 10-(3-Hydroxybenzoyl)-2,2,7,7-tetramethyl-3,6,8-tris(3-methylbut-2-enyl)- 3,4,4a,5,6,7-hexahydro-4a,8-methano-2<i>H</i>-cycloocta[<i>b</i>]pyran- 9,11(8<i>H</i>)-dione
• Formula: C38 H50 O5
• Calculated formula: C38 H50 O5
• SMILES: O=C1[C@@]23C(=C(C(=O)[C@@]1(C([C@@H](C2)CC=C(C)C)(C)C)CC=C(C)C)C(=O)c1cc(O)ccc1)OC([C@H](C3)CC=C(C)C)(C)C
• Title of publication: (1<i>S</i>,5<i>R</i>,7<i>R</i>,30<i>S</i>)-14-Deoxyisogarcinol
• Authors of publication: Kaur, Ranjeet; Vasudev, Prema G.; Chattopadhyay, Sunil K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1861 - o1862
• a: 11.561 ± 0.005 Å
• b: 14.657 ± 0.007 Å
• c: 20.457 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1741
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes