Information card for entry 2103317

Structure parameters

• Common name: ecdysone
• Chemical name: 2β,3β,14α,22R,25-pentahydroxy-5β-cholest-7-en-6-one
• Formula: C27 H44 O6
• Calculated formula: C27 H44 O6
• SMILES: O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(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: 7.75 ± 0.001 Å
• b: 9.935 ± 0.001 Å
• c: 35.657 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2745.5 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes