Information card for entry 2208877
Chemical name |
5-cis-Bromo-2,2,6,6-tetramethyltetrahydropyran-3-carboxylic acid |
Formula |
C10 H17 Br O3 |
Calculated formula |
C10 H17 Br O3 |
SMILES |
C1([C@H](C[C@H](C(C)(C)O1)Br)C(=O)O)(C)C.C1([C@@H](C[C@@H](C(C)(C)O1)Br)C(=O)O)(C)C |
Title of publication |
5-<i>cis</i>-Bromo-2,2,6,6-tetramethyltetrahydropyran-3-carboxylic acid |
Authors of publication |
Hartung, Jens; Greb, Marco; Svoboda, Ingrid; Fuess, Hartmut |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
5 |
Pages of publication |
o1918 - o1919 |
a |
30.539 ± 0.001 Å |
b |
10.051 ± 0.001 Å |
c |
7.748 ± 0.001 Å |
α |
90° |
β |
95.74 ± 0.01° |
γ |
90° |
Cell volume |
2366.3 ± 0.4 Å3 |
Cell temperature |
299 ± 2 K |
Ambient diffraction temperature |
299 ± 2 K |
Number of distinct elements |
4 |
Space group number |
15 |
Hermann-Mauguin space group symbol |
C 1 2/c 1 |
Hall space group symbol |
-C 2yc |
Residual factor for all reflections |
0.0846 |
Residual factor for significantly intense reflections |
0.0429 |
Weighted residual factors for significantly intense reflections |
0.1161 |
Weighted residual factors for all reflections included in the refinement |
0.1346 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.024 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2208877.html