Information card for entry 2205216
Common name |
Bharangin triacetate |
Chemical name |
6,10-bis(acetyloxy)-8-isopropyl-4,4,11a-trimethyl-2-oxo-2,3,4,6,11,11a- hexahydrobenzo[5,6]cyclohepta[1,2-b]pyran-9-yl acetate |
Formula |
C26 H32 O8 |
Calculated formula |
C26 H32 O8 |
SMILES |
CC(=O)O[C@@H]1C=C2C(C)(C)CC(=O)O[C@]2(Cc2c1cc(C(C)C)c(c2OC(=O)C)OC(=O)C)C |
Title of publication |
A stereoisomer of bharangin triacetate |
Authors of publication |
Ravikumar, K.; Sridhar, B.; Marthanda Murthy, M. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
3 |
Pages of publication |
o687 - o689 |
a |
8.1986 ± 0.0005 Å |
b |
14.0252 ± 0.0009 Å |
c |
23.482 ± 0.001 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2700.1 ± 0.3 Å3 |
Cell temperature |
273 ± 2 K |
Ambient diffraction temperature |
273 ± 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 |
0.0632 |
Residual factor for significantly intense reflections |
0.0596 |
Weighted residual factors for significantly intense reflections |
0.1551 |
Weighted residual factors for all reflections included in the refinement |
0.158 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.103 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2205216.html