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Information card for entry 2001397
Preview
Coordinates | 2001397.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (+/-)-1-beta-tert.-Butoxy-3a-alpha,4-beta,5,6,7,7a-hexahydro-7a-beta- methyl-5-oxo-4-alpha-indane carboxylic acid methylester |
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Formula | C16 H26 O4 |
Calculated formula | C16 H26 O4 |
SMILES | [C@H]1(OC(C)(C)C)CC[C@H]2[C@H](C(=O)OC)C(=O)CC[C@]12C.[C@@H]1(OC(C)(C)C)CC[C@@H]2[C@@H](C(=O)OC)C(=O)CC[C@@]12C |
Title of publication | Structure of (±)-1β-<i>tert</i>-butoxy-3aα,4β,5,6,7,7a-hexahydro-7aβ-methyl-5-oxo-4α-indancarboxylic acid methyl ester at 153 K |
Authors of publication | Pohl, E.; Herbst-Irmer, R.; Sheldrick, G. M.; van Hommelen, S.; Groth, U. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1993 |
Journal volume | 49 |
Journal issue | 9 |
Pages of publication | 1654 - 1655 |
a | 12.42 ± 0.002 Å |
b | 11.18 ± 0.001 Å |
c | 11.979 ± 0.001 Å |
α | 90° |
β | 110.91 ± 0.01° |
γ | 90° |
Cell volume | 1553.8 ± 0.3 Å3 |
Cell temperature | 153 ± 1 K |
Ambient diffraction temperature | 153 ± 1 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0658 |
Residual factor for significantly intense reflections | 0.0434 |
Weighted residual factors for all reflections | 0.1131 |
Weighted residual factors for significantly intense reflections | 0.0975 |
Goodness-of-fit parameter for all reflections | 1.024 |
Goodness-of-fit parameter for significantly intense reflections | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2001397.html
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