5-{2-(4-Chlorophenyl)-1-[2-(4-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)ethoxy]ethyl}-1,2,3-trimethoxybenzene
Fu, Ying; Yuan, Mu; Hu, Xuemei; Yang, Yanshou; Hou, Hongxia; Acta Crystallographica Section E 68 (2012) o1007–; doi:10.1107/S1600536812008823

data_2234139
_publ_section_title
;
 5-{2-(4-Chlorophenyl)-1-[2-(4-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)ethoxy]ethyl}-1,2,3-trimethoxybenzene
;
_journal_coeditor_code           BX2396
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1007
_journal_paper_doi               10.1107/S1600536812008823
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H36 Cl2 O7'
_chemical_formula_moiety         'C34 H36 Cl2 O7'
_chemical_formula_sum            'C34 H36 Cl2 O7'
_chemical_formula_weight         627.53
_chemical_melting_point          429
_chemical_name_common
;
2-(4-Chlorophenyl)-1-[2-(4-chlorophenyl)-1-(3,4,5-trimethoxyphenyl)ethoxy]-
1-(3,4,5-trimethoxyphenyl)ethane
;
_chemical_name_systematic
;
5-{2-(4-Chlorophenyl)-1-[2-(4-chlorophenyl)-1-(3,4,5-
trimethoxyphenyl)ethoxy]ethyl}-1,2,3-trimethoxybenzene
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.036(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3326(8)
_cell_length_b                   13.5487(8)
_cell_length_c                   18.1703(11)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.38
_cell_measurement_theta_min      2.31
_cell_volume                     3232.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16506
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.9119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.265
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0488P)^2^+0.3898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                3682
_reflns_number_total             5707
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2396.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234139
_cod_database_fobs_code          2234139