Information card for entry 2013123

Structure parameters

• Chemical name: (1R,1'S)-2',2'-dichloro-N-(1-phenylethyl)cyclopropane-1'-carboxamide
• Formula: C12 H13 Cl2 N O
• Calculated formula: C12 H13 Cl2 N O
• SMILES: ClC1(Cl)[C@H](C(=O)N[C@@H](c2ccccc2)C)C1
• Title of publication: Two 2,2-dihalo-<i>N</i>-(1-phenylethyl)cyclopropane-1-carboxamides
• Authors of publication: Yufit, Dmitrii S.; Howard, Judith A.K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o141 - o143
• a: 9.4157 ± 0.0003 Å
• b: 9.6893 ± 0.0003 Å
• c: 13.9473 ± 0.0004 Å
• α: 90°
• β: 92.91 ± 0.01°
• γ: 90°
• Cell volume: 1270.79 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes