Information card for entry 4503108

Structure parameters

• Formula: C22 H34 O6
• Calculated formula: C22 H34 O6
• SMILES: O=C1CC[C@@]2(C(=C1)CC[C@H]1[C@H]2[C@H](O)C[C@@]2([C@@H]1CC[C@@]2(O)C(=O)CO)C)C.OC
• Title of publication: Effect of Solvent on the Crystal Structure and Habit of Hydrocortisone
• Authors of publication: Chen, Jianxin; Wang, Jingkang; Ulrich, Joachim; Yin, Qiuxiang; Xue, Lvzhong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1490
• a: 7.7048 ± 0.0015 Å
• b: 14.356 ± 0.003 Å
• c: 18.4 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2035.2 ± 0.7 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: 0.0365
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No