Information card for entry 7115126

Structure parameters

• Chemical name: (1R*,2S*,4R*)-4-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid
• Formula: C10 H18 O3
• Calculated formula: C10 H18 O3
• SMILES: [C@@H]1([C@H](C[C@H](C1)C(C)(C)C)O)C(=O)O.[C@H]1([C@@H](C[C@@H](C1)C(C)(C)C)O)C(=O)O
• Title of publication: Supramolecular similarities between a diastereomer pair and their truncated derivative: common tetrameric synthon and isostructurality
• Authors of publication: Kálmán, Alajos; Fábián, László; Argay, Gyula
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 2255
• a: 5.931 ± 0.001 Å
• b: 6.2 ± 0.001 Å
• c: 15.951 ± 0.003 Å
• α: 84.3 ± 0.04°
• β: 89.97 ± 0.04°
• γ: 62.28 ± 0.04°
• Cell volume: 516 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No