Information card for entry 1100689

Structure parameters

• Chemical name: Crystal structure and Synthesis of β-(p-Fluorobenzoyloxy)-4,16-pregnadiene-6,20-dione
• Formula: C28 H31 F O4
• Calculated formula: C28 H31 F O4
• SMILES: Fc1ccc(C(=O)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC(=O)C3=C2)[C@H]2[C@](CC4)(C(=CC2)C(=O)C)C)C)cc1
• Title of publication: Crystal structure and Synthesis of β-(p-Fluorobenzoyloxy)-4,16-pregnadiene-6,20-dione
• Authors of publication: Soriano-García, Manuel; Valencia, Norma; Flores, Eugenio; Bratoeff, Eugene; Ramírez, Elena; Cabeza, Marisa
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x79 - x80
• a: 12.4629 ± 0.001 Å
• b: 6.1705 ± 0.0005 Å
• c: 15.5815 ± 0.0013 Å
• α: 90°
• β: 102.243 ± 0.002°
• γ: 90°
• Cell volume: 1171 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No