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Information card for entry 2240943
Preview
Coordinates | 2240943.cif |
---|---|
Structure factors | 2240943.hkl |
Original paper (by DOI) | HTML |
Common name | preaustinoid A1 |
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Chemical name | (5a<i>R</i>,7a<i>S</i>,8<i>R</i>,10<i>S</i>,12<i>R</i>,13a<i>R</i>,13b<i>S</i>)-Methyl 10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxohexadecahydro-8,12-methanocycloocta[3,4]benzo[1,2-<i>c</i>]oxepine-8-carboxylate |
Formula | C26 H36 O7 |
Calculated formula | C26 H36 O7 |
SMILES | O1C(=O)CC[C@]2([C@@H]3C[C@]4(C(=O)[C@](O)(C(=O)[C@]([C@]3(CC[C@@H]2C1(C)C)C)(C(=O)OC)C4=C)C)C)C |
Title of publication | Crystal structure and absolute configuration of preaustinoid A1 |
Authors of publication | Stierle, Andrea; Stierle, Donald; Decato, Daniel |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | o596 - o597 |
a | 8.3169 ± 0.0004 Å |
b | 13.8064 ± 0.0006 Å |
c | 19.9243 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2287.84 ± 0.18 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 3 |
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 | 0.0611 |
Residual factor for significantly intense reflections | 0.0566 |
Weighted residual factors for significantly intense reflections | 0.1183 |
Weighted residual factors for all reflections included in the refinement | 0.1203 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240943.html
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Users of the data should acknowledge the original authors of the
structural data.