Information card for entry 2103318

Structure parameters

• Common name: 20-hydroxyecdysone
• Chemical name: 2β,3β,14α,20R,22R,25-hexahydroxy-5β-cholest-7-en-6-one
• Formula: C27 H44 O7
• Calculated formula: C27 H44 O7
• 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
• 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: 7.663 ± 0.001 Å
• b: 10.541 ± 0.001 Å
• c: 33.084 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2672.4 ± 0.5 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: 0.0405
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes