Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2241076.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.