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Information card for entry 2241076
Preview
| Coordinates | 2241076.cif |
|---|---|
| Structure factors | 2241076.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>S</i>*,4<i>S</i>*,4a<i>S</i>*,5<i>R</i>*,6<i>R</i>*,6a<i>S</i>*,7<i>R</i>*,11a<i>S</i>*,11b<i>R</i>*)-5,6-Bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-4-carboxylic acid methanol monosolvate |
|---|---|
| Formula | C35 H40 O10 |
| Calculated formula | C35 H40 O10 |
| SMILES | o1ccc2c1C[C@H]1[C@H]([C@H]2C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@]2(O)[C@]1(C)CC[C@H](O)[C@]2(C)C(=O)O.OC |
| Title of publication | Crystal structure of (3<i>S</i>*,4<i>S</i>*,4a<i>S</i>*,5<i>R</i>*,6<i>R</i>*,6a<i>S</i>*,7<i>R</i>*,11a<i>S</i>*,11b<i>R</i>*)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-4-carboxylic acid methanol monosolvate |
| Authors of publication | Siddiqui, Sadaf; Erharuyi, Osayemwenre; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o739 - o740 |
| a | 11.7943 ± 0.0006 Å |
| b | 13.5934 ± 0.0007 Å |
| c | 19.2988 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3094.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241076.cif 2241076.hkl |
| 158330 | 2015-09-26 | cif/ hkl/ Adding structures of 2241076 via cif-deposit CGI script. |
2241076.cif 2241076.hkl |
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Users of the data should acknowledge the original authors of the
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