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Information card for entry 4113384
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4113384.cif |
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Original paper (by DOI) | HTML |
Common name | trans (1R*,2R*)-2-hydroxy-1-cycloheptanecarboxylic acid form B |
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Formula | C8 H14 O3 |
Calculated formula | C8 H14 O3 |
SMILES | O[C@H]1[C@@H](CCCCC1)C(=O)O.O[C@@H]1[C@H](CCCCC1)C(=O)O |
Title of publication | Dipole-Induced Polymorphs of trans-2-Hydroxycycloheptanecarboxylic Acid with Virtually the Same Unit Cell |
Authors of publication | Alajos Kálmán; László Fábián; Gyula Argay; Gábor Bernáth; Zsuzsanna Gyarmati |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 34 - 35 |
a | 21.185 ± 0.002 Å |
b | 6.826 ± 0.001 Å |
c | 5.889 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 851.6 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Sample thermal history | Second dipole-induced polymorph |
Number of distinct elements | 3 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n 21 a |
Hall space group symbol | P -2ac -2n |
Residual factor for all reflections | 0.0403 |
Residual factor for significantly intense reflections | 0.0371 |
Weighted residual factors for significantly intense reflections | 0.1227 |
Weighted residual factors for all reflections included in the refinement | 0.1275 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CUkα |
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/4113384.html
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Users of the data should acknowledge the original authors of the
structural data.