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Information card for entry 1546638
Preview
| Coordinates | 1546638.cif |
|---|---|
| Structure factors | 1546638.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3<i>R</i>,5<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,14<i>S</i>)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1<i>H</i>-cyclopenta[<i>a]</i>phenanthrene-3,7,12-triyl triacetate |
|---|---|
| Formula | C33 H48 O8 |
| Calculated formula | C33 H48 O8 |
| SMILES | CC(=O)O[C@H]1C[C@H]2C[C@H]([C@@H]3[C@@H]([C@]2(CC1)C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)OCC#C)C)OC(=O)C)OC(=O)C |
| Title of publication | (3<i>R</i>,5<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,14<i>S</i>)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthrene-3,7,12-triyl triacetate |
| Authors of publication | Kavitha, T.; Anandkumar, Devaraj; Rajakumar, Perumal; Bargavi, Srinivasan; Lakshmi, Srinivasakannan |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | x170436 |
| a | 9.7437 ± 0.0003 Å |
| b | 12.2437 ± 0.0003 Å |
| c | 26.8215 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3199.78 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546638.cif 1546638.hkl |
| 199232 | 2017-07-25 | cif/ hkl/ Adding structures of 1546638 via cif-deposit CGI script. |
1546638.cif 1546638.hkl |
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Users of the data should acknowledge the original authors of the
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