Information card for entry 2201825

Structure parameters

• Chemical name: 4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17- trioxacyclotetracosane-2,10,18-trione‒methanol‒water (1/2/1)
• Formula: C32 H64 O12
• Calculated formula: C32 H64 O12
• SMILES: O1C(=O)[C@H](C)[C@H](O)[C@@H](C)CC[C@H](OC(=O)[C@H](C)[C@H](O)[C@@H](C)CC[C@H](OC(=O)[C@H](C)[C@H](O)[C@@H](C)CC[C@H]1C)C)C.CO.CO.O
• Title of publication: Dasypogalactone‒methanol‒water (1/2/1)
• Authors of publication: Flörke, Ulrich; Suwarso, Wahyudi Priyono; Gani, Ratna Layla; Krohn, Karsten; Wang, Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o638 - o640
• a: 8.8977 ± 0.0014 Å
• b: 19.524 ± 0.003 Å
• c: 21.445 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3725.4 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.2175
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes