Information card for entry 7208238

Structure parameters

• Common name: 2-((1S,2S,4R,8S,9S,11S,12R,13S)-12'-fluoro-11'-hydroxy-9',13'- dimethyl -16'-oxo-5',7'-dioxaspiro(cyclopentane-1,6'-pentacyclo (10.8.0.02,9.04,8.013,18)icosane)-14',17'-dien-8'-yl)-2-oxoethyl acetate
• Chemical name: 2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl -16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo [10.8.0.02,9.04,8.013,18]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate
• Formula: C28 H35 F O7
• Calculated formula: C28 H35 F O7
• SMILES: O=C1C=C[C@@]2([C@]3([C@@H](O)C[C@@]4([C@@]5(OC6(O[C@@H]5C[C@H]4[C@@H]3CCC2=C1)CCCC6)C(=O)COC(=O)C)C)F)C
• Title of publication: Structural study of an unusually large molecular solid from powder diffraction: the sequential unravelling of hydrogen bonding and van der Waals interactions contributing to the Z′ = 2 crystal packing of amcinonide
• Authors of publication: Pagola, Silvina; Stephens, Peter W.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5349
• a: 15.74 ± 0.0004 Å
• b: 15.1252 ± 0.0004 Å
• c: 10.9849 ± 0.0003 Å
• α: 90°
• β: 94.104 ± 0.001°
• γ: 90°
• Cell volume: 2608.48 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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 R(I) for significantly intense reflections: 0.0611
• Goodness-of-fit parameter for all reflections: 1.46
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.69733 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No