(±)-2,4-Dichloro-6-{(<i>RS</i>)-phenyl[(1<i>RS</i>)-1,2,3,4-tetrahydronaphthalen-1-ylamino]methyl}phenol
Guang-You Zhang; Wan-Hui Wang; Jian-Guo Chang; Hai-Min Zhang; Acta Crystallographica Section E 62 (2006) o5288–o5289; doi:10.1107/S1600536806044047

data_2211152
_publ_section_title
(+-)-2,4-Dichloro-6-{(<i>RS</i>)-phenyl[(1<i>RS</i>)-1,2,3,4-tetrahydronaphthalen-1-ylamino]methyl}phenol
_journal_coeditor_code           OB2082
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5288
_journal_page_last               o5289
_journal_paper_doi               10.1107/S1600536806044047
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H21 Cl2 N O'
_chemical_formula_moiety         'C23 H21 Cl2 N O'
_chemical_formula_sum            'C23 H21 Cl2 N O'
_chemical_formula_weight         398.31
_chemical_melting_point          .475E-305
_chemical_name_systematic
;
(+-)-2,4-Dichloro-6-{(RS)-phenyl[(1RS)-1,2,3,4-
tetrahydronaphthalen-1-ylamino]methyl}phenol
;
_space_group_IT_number           2
_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                106.943(2)
_cell_angle_beta                 107.763(2)
_cell_angle_gamma                103.657(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3022(8)
_cell_length_b                   10.0796(8)
_cell_length_c                   12.4308(16)
_cell_measurement_reflns_used    1646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.926
_cell_measurement_theta_min      2.461
_cell_volume                     991.92(17)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5083
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0441
_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^)+(0.1P)^2^+0.045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2599
_reflns_number_total             3464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2082.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2211152
_cod_database_fobs_code          2211152