Information card for entry 2221254

Structure parameters

• Chemical name: 4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylene-3,10-dioxapentacyclo [9.8.0.0^1,7^.0^4,19^.0^13,18^]nonadec-14-ene-9,16-dione methanol solvate dihydrate
• Formula: C21 H32 O12
• Calculated formula: C21 H32 O12
• SMILES: O=C1C=C([C@H]2[C@]([C@@H]1O)([C@H]1[C@@]3(O)OC[C@@]41[C@](O)(C(=C)[C@H]3O)[C@@H](O)C(=O)O[C@@H]4C2)C)C.OC.O.O
• Title of publication: 4,5,7,8,17-Pentahydroxy-14,18-dimethyl-6-methylene-3,10-dioxapentacyclo[9.8.0.0^1,7^.0^4,19^.0^13,18^]nonadec-14-ene-9,16-dione methanol solvate dihydrate
• Authors of publication: Teh, Chin Hoe; Teoh, Siew Chin; Yeap, Chin Sing; Chan, Kit Lam; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o898 - o899
• a: 9.1817 ± 0.0001 Å
• b: 10.7806 ± 0.0002 Å
• c: 21.7817 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2156.04 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0474
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes