Information card for entry 2103712

Structure parameters

• Chemical name: (1S*,2R*,5R*)-5-tert-butyl-2-hydroxy-1-cyclopentanecarboxylic acid
• Formula: C10 H18 O3
• Calculated formula: C10 H18 O3
• SMILES: [C@@H]1([C@H](CC[C@@H]1C(C)(C)C)O)C(=O)O.[C@H]1([C@@H](CC[C@H]1C(C)(C)C)O)C(=O)O
• Title of publication: Basic forms of supramolecular self-assembly organized by parallel and antiparallel hydrogen bonds in the racemic crystal structures of six disubstituted and trisubstituted cyclopentane derivatives
• Authors of publication: Kálmán, Alajos; Argay, Gyula; Fábián, László; Bernáth, Gábor; Fülöp, Ferenc
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 539 - 550
• a: 6.17 ± 0.002 Å
• b: 21.749 ± 0.002 Å
• c: 7.892 ± 0.001 Å
• α: 90°
• β: 105.57 ± 0.04°
• γ: 90°
• Cell volume: 1020.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes