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Information card for entry 7208238
Preview
| Coordinates | 7208238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208238.cif |
| 180413 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82. |
7208238.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208238.cif |
| 64231 | 2012-08-11 | cif/ Adding structures of 7208238 via cif-deposit CGI script. |
7208238.cif |
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