Information card for entry 2103122

Structure parameters

• Chemical name: (1R*,2S*)-2-hydroxy-1-cycloheptane carboxylic acid
• Formula: C8 H14 O3
• Calculated formula: C8 H14 O3
• SMILES: OC(=O)[C@H]1CCCCC[C@H]1O.OC(=O)[C@@H]1CCCCC[C@@H]1O
• 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: 22.876 ± 0.005 Å
• b: 6.224 ± 0.001 Å
• c: 11.793 ± 0.002 Å
• α: 90°
• β: 95.56 ± 0.03°
• γ: 90°
• Cell volume: 1671.2 ± 0.5 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: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No