Information card for entry 4113384

Structure parameters

• Common name: trans (1R*,2R*)-2-hydroxy-1-cycloheptanecarboxylic acid form B
• 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: 21.185 ± 0.002 Å
• b: 6.826 ± 0.001 Å
• c: 5.889 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 851.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Sample thermal history: Second dipole-induced polymorph
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No