Information card for entry 2006628
| Chemical name |
(3aα,10aα)11,11 Dibromo-6-methoxy-2,3,9,10-tetrahydro-1H,4H-3a,10a- methano[f]azulene' |
| Formula |
C16 H16 Br2 O2 |
| Calculated formula |
C16 H16 Br2 O2 |
| SMILES |
C1CC[C@@]23Cc4cc(OC)ccc4C(=O)C[C@@]12C3(Br)Br.C1CC[C@]23Cc4cc(OC)ccc4C(=O)C[C@]12C3(Br)Br |
| Title of publication |
A Benzannulated [5.3.1] Propellanone Related to the <i>ABC</i> Ring System of Taxol^TM^ |
| Authors of publication |
Mackay, Maureen F.; Banwell, Martin G.; Phyland, James R. |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
1997 |
| Journal volume |
53 |
| Journal issue |
10 |
| Pages of publication |
1497 - 1499 |
| a |
9.411 ± 0.001 Å |
| b |
10.427 ± 0.002 Å |
| c |
7.93 ± 0.002 Å |
| α |
104.99 ± 0.01° |
| β |
103.74 ± 0.01° |
| γ |
92.72 ± 0.01° |
| Cell volume |
725.2 ± 0.2 Å3 |
| Cell temperature |
292 ± 2 K |
| Ambient diffraction temperature |
292 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0458 |
| Residual factor for significantly intense reflections |
0.044 |
| Weighted residual factors for all reflections |
0.137 |
| Weighted residual factors for significantly intense reflections |
0.1327 |
| Goodness-of-fit parameter for all reflections |
1.081 |
| Goodness-of-fit parameter for significantly intense reflections |
1.086 |
| Diffraction radiation wavelength |
1.5418 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/2006628.html
