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Information card for entry 4113383
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Coordinates | 4113383.cif |
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Original paper (by DOI) | HTML |
Common name | trans (1R*,2R*)-2-hydroxy-1-cycloheptanecarboxylic acid form A |
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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 | 21.184 ± 0.003 Å |
b | 6.824 ± 0.001 Å |
c | 5.892 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 851.7 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Sample thermal history | First dipole-induced polymorph |
Number of distinct elements | 3 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.115 |
Residual factor for significantly intense reflections | 0.1112 |
Weighted residual factors for significantly intense reflections | 0.2984 |
Weighted residual factors for all reflections included in the refinement | 0.3028 |
Goodness-of-fit parameter for all reflections included in the refinement | 2.072 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CUkα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178904 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33. |
4113383.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113383.cif |
66615 | 2012-09-12 | cif/ Updating files of 4113383 Original log message: Adding a tag to indicate that is the first of two polymorphs |
4113383.cif |
66613 | 2012-09-12 | cif/ Adding structures of 4113383 via cif-deposit CGI script. |
4113383.cif |
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Users of the data should acknowledge the original authors of the
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