Information card for entry 2014699
Common name |
(S,S)-4-(2,2,4-trimethylchroman-4-yl)phenyl camphanate |
Chemical name |
(S,S)-4-(2,2,4-trimethylchroman-4-yl)phenyl 4,7,7-trimethyl-3-oxo-2-oxobicyclo[2.2.1]heptane-1-carboxylate |
Formula |
C28 H32 O5 |
Calculated formula |
C28 H32 O5 |
SMILES |
O1c2ccccc2[C@@](C)(CC1(C)C)c1ccc(OC(=O)[C@]23OC(=O)[C@](C)(CC2)C3(C)C)cc1 |
Title of publication |
Resolution of (<i>S</i>,<i>S</i>)-4-(2,2,4-trimethylchroman-4-yl)phenyl camphanate and its 4-chromanyl epimer by crystallization |
Authors of publication |
Esterhuysen, Catharine; Bredenkamp, Martin W.; Lloyd, Gareth O. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
1 |
Pages of publication |
o32 - o34 |
a |
7.398 ± 0.002 Å |
b |
8.413 ± 0.002 Å |
c |
38.628 ± 0.011 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
2404.2 ± 1.1 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 |
0.0531 |
Residual factor for significantly intense reflections |
0.0385 |
Weighted residual factors for significantly intense reflections |
0.0777 |
Weighted residual factors for all reflections included in the refinement |
0.082 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.123 |
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/2014699.html