Information card for entry 2213877

Structure parameters

• Chemical name: 9α-Chloro-16α-methyl-3,11-dioxoandrosta-1,4,6-triene-17β-carboxylic acid
• Formula: C27 H35 Cl O5
• Calculated formula: C27 H35 Cl O5
• SMILES: Cl[C@]12[C@@H](C=CC3=CC(=O)C=C[C@]13C)[C@H]1[C@](CC2=O)([C@H]([C@@H](C1)C)C(=O)O)C.O=C(C)C(C)(C)C
• Title of publication: 9α-Chloro-16α-methyl-3,11-dioxoandrosta-1,4,6-triene-17β-carboxylic acid pinacolone solvate: catemeric hydrogen bonding and pinacolone solvation in a steroidal diketo acid derived from a commercial glucocorticoid
• Authors of publication: Azim, Irum; Davison, Mark; Dufort, Marisa DeVita; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2853 - o2853
• a: 6.5 ± 0.0004 Å
• b: 11.3153 ± 0.0005 Å
• c: 16.4559 ± 0.0008 Å
• α: 90°
• β: 90.716 ± 0.004°
• γ: 90°
• Cell volume: 1210.23 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes