Information card for entry 7213535

Structure parameters

• Chemical name: (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a,8, 8-tetramethyl-6b-({[(3S)-2-oxotetrahydro-3-furanyl]sulfanyl}acetyl)-4a,4b,5,6, 6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3] dioxol-2-one
• Formula: C28 H34 F2 O7 S
• Calculated formula: C36 H34 F2 O7 S
• SMILES: S(CC(=O)[C@]12[C@]3(C[C@@H]([C@]4([C@@H](C[C@@H](C5=CC(=O)C=C[C@]45C)F)[C@@H]3C[C@H]1OC(O2)(C)C)F)O)C)[C@@H]1C(=O)OCC1.CC(=O)CC(C)C
• Title of publication: Novel glucocorticoid antedrugs possessing a 21-(γ-lactone) ring
• Authors of publication: Angell, Richard M.; Biggadike, Keith; Farrell, Rosanne M.; Flack, Stephen S.; Hancock, Ashley P.; Irving, Wendy R.; Lynn, Sean M.; Procopiou, Panayiotis A.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 831
• a: 7.939 ± 0.002 Å
• b: 14.627 ± 0.003 Å
• c: 29.719 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3451.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.108
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.1917
• Weighted residual factors for significantly intense reflections: 0.162
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No