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
G.-V. Röschenthaler; E. Lork; D. V. Sevenard; W. Greb; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 180–182; doi:

data_8101740
_publ_section_title
;
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
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              180
_journal_page_last               182
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C12 H19 Cl2 N2 O, Cl'
_chemical_formula_sum            'C12 H19 Cl3 N2 O'
_chemical_formula_weight         313.64
_chemical_name_common
;
 R-(-)-clenbuterol
;
_chemical_name_systematic
;
 R-(-)-1-(4-amino-3,5-dichloro-phenyl)-2-tert-butylaminoethanol hydrochloride
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.01(2)
_cell_angle_beta                 88.34(2)
_cell_angle_gamma                86.87(3)
_cell_formula_units_Z            2
_cell_length_a                   6.894(3)
_cell_length_b                   9.185(2)
_cell_length_c                   12.070(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.409
_cell_measurement_theta_min      2.950
_cell_volume                     740.4(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6832
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                5121
_reflns_number_total             6621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1480.cff
_cod_data_source_block           pk702
_cod_database_code               8101740