Information card for entry 2103121

Structure parameters

• Chemical name: (1R*,2S*)-2-hydroxy-1-cyclohexanecarboxylic acid
• 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 ų
• 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