Information card for entry 2202964

Structure parameters

• Chemical name: trans-2-{[(R)-(+)-1-Phenylethylamino]carbonyl}cyclohexanecarboxylic acid
• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: O=C(N[C@@H](C)c1ccccc1)[C@H]1[C@H](C(=O)O)CCCC1.O=C(N[C@@H](C)c1ccccc1)[C@@H]1[C@@H](C(=O)O)CCCC1
• Title of publication: A 1:1 diastereoisomeric complex of <i>trans</i>-2-{[(<i>R</i>)-(+)-1-phenylethylamino]carbonyl}cyclohexanecarboxylic acid
• Authors of publication: Kazuyuki Takahashi; Taka-aki Okamura; Hitoshi Yamamoto; Norikazu Ueyama
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1953 - o1955
• a: 9.6306 ± 0.0006 Å
• b: 15.3825 ± 0.0008 Å
• c: 10.8903 ± 0.0006 Å
• α: 90°
• β: 107.456 ± 0.002°
• γ: 90°
• Cell volume: 1539.02 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes