Information card for entry 2103319

Structure parameters

• Common name: 20-hydroxyecdysone methanol solvate hydrate
• Chemical name: 2β,3β,14α,20R,22R,25-hexahydroxy-5β-cholest-7-en-6-one methanol solvate hydrate
• Formula: C28 H50 O9
• Calculated formula: C28 H50 O9
• SMILES: O[C@H]1C[C@]2([C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](O)(C)[C@H](O)CCC(O)(C)C)C)C.O.OC
• Title of publication: Crystal structures of ecdysteroids: the role of solvent molecules in hydrogen bonding and isostructurality
• Authors of publication: Fábián, László; Argay, Gyula; Kálmán, Alajos; Báthori, Mária
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: 710 - 720
• a: 7.167 ± 0.001 Å
• b: 9.703 ± 0.001 Å
• c: 41.412 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2879.8 ± 0.6 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: 0.0543
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes