Information card for entry 4303622

Structure parameters

• Common name: cortisone, Ca2+ complex
• Chemical name: Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy- (7CI,9CI), Ca complex
• Formula: C46 H76 Ca Cl2 O16
• Calculated formula: C46 H72 Ca Cl2 O16
• Title of publication: Calcium Complexation by Corticosteroids
• Authors of publication: Melanie R. Hauser; Kenneth M. Doxsee; Håkon Hope
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10780 - 10788
• a: 9.715 ± 0.005 Å
• b: 32.469 ± 0.007 Å
• c: 16 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5047 ± 3 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections: 1.68
• Goodness-of-fit parameter for all reflections included in the refinement: 1.79
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No