Information card for entry 2216317

Structure parameters

• Common name: betamethasone-21-pentanoate methanol solvate
• Chemical name: 2-((8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy- 10,13,16-trimethyl-3-oxo- 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H -cyclopenta[a]phenanthren- 17-yl)-2-oxoethyl pentanoate methanol solvate
• Formula: C28 H41 F O7
• Calculated formula: C28 H41 F O7
• SMILES: O=C1C=C[C@@]2([C@@]3(F)[C@@H](O)C[C@@]4([C@](O)([C@H](C[C@H]4[C@@H]3CCC2=C1)C)C(=O)COC(=O)CCCC)C)C.OC
• Title of publication: Betamethasone-21-pentanoate methanol solvate
• Authors of publication: Suitchmezian, Viktor; Jeß, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4839 - o4839
• a: 9.998 ± 0.0005 Å
• b: 15.7885 ± 0.0009 Å
• c: 16.9696 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2678.7 ± 0.3 ų
• Cell temperature: 166 ± 2 K
• Ambient diffraction temperature: 166 ± 2 K
• Number of distinct elements: 4
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes