4-Chloro-<i>N</i>-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
Harrad, Mohamed Anouar; Valerga, Pedro; Puerta, M. Carmen; Ali, Mustapha Ait; Karim, Abdellah; Acta Crystallographica Section E 66 (2010) o3199–; doi:10.1107/S1600536810046568

data_2228204
_publ_section_title
;
 4-Chloro-<i>N</i>-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
;
_journal_coeditor_code           BG2371
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3199
_journal_paper_doi               10.1107/S1600536810046568
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H17 Cl N2'
_chemical_formula_moiety         'C16 H17 Cl N2'
_chemical_formula_sum            'C16 H17 Cl N2'
_chemical_formula_weight         272.77
_chemical_name_systematic
;
4-Chloro-<i>N</i>-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.055(4)
_cell_length_b                   6.9269(14)
_cell_length_c                   20.699(4)
_cell_measurement_reflns_used    8084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.533
_cell_measurement_theta_min      2.211
_cell_volume                     2753.4(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (-Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10809
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        -0.0009
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0498P)^2^+2.3515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2995
_reflns_number_total             3133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2371.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228204
_cod_database_fobs_code          2228204