Information card for entry 2102660

Structure parameters

• Chemical name: trans-2-hydroxy-cycloheptanecarboxamide
• Formula: C8 H15 N O2
• Calculated formula: C8 H15 N O2
• SMILES: O[C@H]1[C@@H](CCCCC1)C(=O)N.O[C@@H]1[C@H](CCCCC1)C(=O)N
• Title of publication: Different forms of antiparallel stacking of hydrogen-bonded antidromic rings in the solid state: polymorphism with virtually the same unit cell and two-dimensional isostructurality with alternating layers
• Authors of publication: Kálmán, Alajos; Fábián, László; Argay, Gyula; Bernáth, Gábor; Cs. Gyarmati, Zsuzsanna
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: 755 - 762
• a: 8.248 ± 0.001 Å
• b: 19.679 ± 0.003 Å
• c: 10.581 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1717.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No