Information card for entry 2103320

Structure parameters

• Common name: 20-hydroxyecdysone trihydrate
• Chemical name: 2β,3β,14α,20R,22R,25-hexahydroxy-5β-cholest-7-en-6-one trihydrate
• Formula: C27 H50 O10
• Calculated formula: C27 H46 O10
• SMILES: O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C.O.O.O
• 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: 11.293 ± 0.002 Å
• b: 14.202 ± 0.002 Å
• c: 18.721 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3002.5 ± 0.8 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: 0.1056
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes