Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1538420
Preview
| Coordinates | 1538420.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-((12R,14R)-6-isobutyryl-12,14-diisopropyl-2.2.4.4.8.8.10,10-octamethyl- 1,3,9,11-teraoxo-1,2,3,4,8,9,10,11,12,14-decahydrochromeno[3,2-b]xanthen-13-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate |
|---|---|
| Formula | C48 H55 F3 O10 |
| Calculated formula | C48 H55 F3 O10 |
| Title of publication | Stereoisomeric Composition of Natural Myrtucommulone A. |
| Authors of publication | Hans, Marcus; Charpentier, Maël; Huch, Volker; Jauch, Johann; Bruhn, Torsten; Bringmann, Gerhard; Quandt, Dietmar |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 10 |
| Pages of publication | 2381 - 2389 |
| a | 6.4479 ± 0.001 Å |
| b | 40.961 ± 0.005 Å |
| c | 17.888 ± 0.003 Å |
| α | 90° |
| β | 91.687 ± 0.008° |
| γ | 90° |
| Cell volume | 4722.4 ± 1.2 Å3 |
| Cell temperature | 122 ± 2 K |
| Ambient diffraction temperature | 122 ± 2 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 for all reflections | 0.1333 |
| Residual factor for significantly intense reflections | 0.0915 |
| Weighted residual factors for significantly intense reflections | 0.1989 |
| Weighted residual factors for all reflections included in the refinement | 0.2133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.23 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255422 (current) | 2020-08-18 | cif/1/53/84/ Correcting auto-fixed syntax error in 1538420, which rendered the whole '_platon_squeeze_void_*' loop as a value of '_refine_ls_shift/su_mean' data item. Removing '_platon_squeeze_details' as its value is not given upstream. |
1538420.cif |
| 170084 | 2015-11-06 | cif/ Updating files of 1538419, 1538420 Original log message: Adding full bibliography for 1538419--1538420.cif. |
1538420.cif |
| 166966 | 2015-10-13 | cif/ Adding structures of 1538420 via cif-deposit CGI script. |
1538420.cif |
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.