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Information card for entry 2103121
Preview
Coordinates | 2103121.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (1R*,2S*)-2-hydroxy-1-cyclohexanecarboxylic acid |
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Formula | C7 H12 O3 |
Calculated formula | C7 H12 O3 |
SMILES | O[C@H]1CCCC[C@H]1C(=O)O.O[C@@H]1CCCC[C@@H]1C(=O)O |
Title of publication | Novel predicted patterns of supramolecular self-assembly afforded by tetrameric R~4~^4^(12) rings of C~2~ symmetry in the crystal structures of 2-hydroxy-1-cyclopentanecarboxylic acid, 2-hydroxy-1- cyclohexanecarboxylic acid and 2-hydroxy-1-cycloheptanecarboxylic acid. |
Authors of publication | Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna |
Journal of publication | Acta Crystallographica, Section B |
Year of publication | 2002 |
Journal volume | 58 |
Journal issue | 3 |
Pages of publication | 494 - 501 |
a | 21.436 ± 0.008 Å |
b | 5.974 ± 0.001 Å |
c | 12.095 ± 0.003 Å |
α | 90° |
β | 97.7 ± 0.03° |
γ | 90° |
Cell volume | 1534.9 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0455 |
Residual factor for significantly intense reflections | 0.0356 |
Weighted residual factors for significantly intense reflections | 0.1294 |
Weighted residual factors for all reflections included in the refinement | 0.1355 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2103121.html
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