Information card for entry 2229304
Chemical name |
Methyl 3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate |
Formula |
C18 H26 O2 |
Calculated formula |
C18 H26 O2 |
SMILES |
COC(=O)c1cc2c(cc1C)C(C)(C)C(CC2(C)C)C |
Title of publication |
Methyl 3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate (AHTN‒COOMe) |
Authors of publication |
Kuhlich, Paul; Emmerling, Franziska; Piechotta, Christian; Nehls, Irene |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2011 |
Journal volume |
67 |
Journal issue |
2 |
Pages of publication |
o485 |
a |
11.5049 ± 0.0011 Å |
b |
11.9482 ± 0.0005 Å |
c |
12.1078 ± 0.0013 Å |
α |
90° |
β |
102.612 ± 0.005° |
γ |
90° |
Cell volume |
1624.2 ± 0.2 Å3 |
Cell temperature |
193 ± 2 K |
Ambient diffraction temperature |
193 ± 2 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0562 |
Residual factor for significantly intense reflections |
0.0538 |
Weighted residual factors for significantly intense reflections |
0.1486 |
Weighted residual factors for all reflections included in the refinement |
0.1516 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.029 |
Diffraction radiation wavelength |
1.54178 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2229304.html