Information card for entry 8101740

Structure parameters

• Common name: R-(-)-clenbuterol
• Chemical name: R-(-)-1-(4-amino-3,5-dichloro-phenyl)-2-tert-butylaminoethanol hydrochloride
• Formula: C12 H19 Cl3 N2 O
• Calculated formula: C12 H19 Cl3 N2 O
• SMILES: [C@@H](O)(c1cc(Cl)c(N)c(Cl)c1)C[NH2+]C(C)(C)C.[Cl-]
• Title of publication: Crystal structures of R-(-)- and S-(+)-1-(4-amino-3,5-dichlorophenyl)- 2-tert-butylaminoethanol hydrochloride, (C~12~H~19~Cl~2~N~2~O)Cl
• Authors of publication: G.-V. Röschenthaler; E. Lork; D. V. Sevenard; W. Greb
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 180 - 182
• a: 6.894 ± 0.003 Å
• b: 9.185 ± 0.002 Å
• c: 12.07 ± 0.004 Å
• α: 76.01 ± 0.02°
• β: 88.34 ± 0.02°
• γ: 86.87 ± 0.03°
• Cell volume: 740.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No