Information card for entry 2020298

Structure parameters

• Chemical name: 9α,21-Dichloro-11β,17α-dihydroxy-16α-methyl-3,20-dioxodipregna-1,4-dien-17-yl furan-2-carboxylate monohydrate
• Formula: C27 H32 Cl2 O7
• Calculated formula: C27 H32 Cl2 O7
• SMILES: Cl[C@]12[C@@H](CCC3=CC(=O)C=C[C@]13C)[C@H]1[C@](C[C@@H]2O)([C@](OC(=O)c2occc2)([C@@H](C1)C)C(=O)CCl)C.O
• Title of publication: Mometasone furoate revisited, or how did the hydrate get in the bottle?
• Authors of publication: Müller, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• a: 7.2367 ± 0.0006 Å
• b: 8.4193 ± 0.0006 Å
• c: 11.7507 ± 0.0008 Å
• α: 73.617 ± 0.005°
• β: 85.522 ± 0.006°
• γ: 69.492 ± 0.005°
• Cell volume: 643.17 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes