<i>rac</i>-4-Chloro-2-[({2-[(3-chloro-6-hydroxy-2,4-dimethylbenzyl)(methyl)amino]propyl}(methyl)amino)methyl]-3,5-dimethylphenol
Rivera, Augusto; Pacheco, Dency José; Ríos-Motta, Jaime; Maldonado, Mauricio; Bolte, Michael; Acta Crystallographica Section E 68 (2012) o2997–; doi:10.1107/S1600536812039694

data_2236236
_publ_section_title
;
 <i>rac</i>-4-Chloro-2-[({2-[(3-chloro-6-hydroxy-2,4-dimethylbenzyl)(methyl)amino]propyl}(methyl)amino)methyl]-3,5-dimethylphenol
;
_journal_coeditor_code           GO2069
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2997
_journal_paper_doi               10.1107/S1600536812039694
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H32 Cl2 N2 O2'
_chemical_formula_moiety         'C23 H32 Cl2 N2 O2'
_chemical_formula_sum            'C23 H32 Cl2 N2 O2'
_chemical_formula_weight         439.41
_chemical_name_systematic
<i>rac</i>-4-Chloro-2-[({2-[(3-chloro-6-hydroxy-2,4-dimethylbenzyl)(methyl)amino]propyl}(methyl)amino)methyl]-3,5-dimethylphenol
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.348(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5011(8)
_cell_length_b                   11.9060(13)
_cell_length_c                   9.9824(9)
_cell_measurement_reflns_used    11821
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.41
_cell_volume                     1129.19(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0629P)^2^+0.9520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                1758
_reflns_number_total             2055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236236
_cod_database_fobs_code          2236236