Information card for entry 2219322

Structure parameters

• Chemical name: (2<i>S</i>,3<i>S</i>)3-(4-Chlorophenyl)-8-methyltropane-2-carboxylic acid
• Formula: C15 H18 Cl N O2
• Calculated formula: C15 H18 Cl N O2
• SMILES: Clc1ccc(cc1)[C@@H]1[C@@H]([C@@H]2[NH+]([C@H](C1)CC2)C)C(=O)[O-]
• Title of publication: (2<i>S</i>,3<i>S</i>)-3-(4-Chlorophenyl)-8-methyltropane-2-carboxylic acid
• Authors of publication: Chen, Zheng-Ping; Wang, Song-Pei; Li, Xiao-Min; Tang, Jie; Lin, Jian-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1732
• a: 8.219 ± 0.006 Å
• b: 6.501 ± 0.004 Å
• c: 12.731 ± 0.008 Å
• α: 90°
• β: 100.692 ± 0.01°
• γ: 90°
• Cell volume: 668.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes