Information card for entry 2229399

Structure parameters

• Chemical name: (<i>S</i>)-1-(2-Chlorophenyl)-2-oxocyclohexan-1-aminium D-tartrate
• Formula: C16 H20 Cl N O7
• Calculated formula: C16 H20 Cl N O7
• SMILES: Clc1ccccc1[C@@]1([NH3+])CCCCC1=O.C(=O)([C@H]([C@@H](C(=O)O)O)O)[O-]
• Title of publication: (<i>S</i>)-1-(2-Chlorophenyl)-2-oxocyclohexan-1-aminium <small>D</small>-tartrate
• Authors of publication: Hojahmat, Marhaba; Zheng, Guangrong; Siegler, Max; Parkin, Sean; Biermann, Manfred; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o736
• a: 7.1411 ± 0.0002 Å
• b: 9.9878 ± 0.0004 Å
• c: 23.753 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1694.16 ± 0.11 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1658
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes