Information card for entry 4505018

Structure parameters

• Chemical name: cis-2-aminocycloheptanecarboxylic acid
• Formula: C8 H15 N O2
• Calculated formula: C8 H15 N O2
• SMILES: [NH3+][C@H]1[C@H](CCCCC1)C(=O)[O-].[NH3+][C@@H]1[C@@H](CCCCC1)C(=O)[O-]
• Title of publication: Crystal Engineering with Alicyclic β-Amino Acids: Construction of Hydrogen-Bonded Bilayers
• Authors of publication: Fábián, László; Kálmán, Alajos; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna Cs.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 773
• a: 5.134 ± 0.001 Å
• b: 6.317 ± 0.001 Å
• c: 13.468 ± 0.001 Å
• α: 101.5 ± 0.01°
• β: 96.17 ± 0.01°
• γ: 106.25 ± 0.02°
• Cell volume: 404.68 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CUkα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No