1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one‒1-(4-aminophenyl)-3-(3-bromo-4,5-trimethoxyphenyl)prop-2-en-1-one (0.972/0.028)
Harrison, William T. A.; H. J. Ravindra; M. R. Suresh Kumar; S. M. Dharmaprakash; Acta Crystallographica Section E 63 (2007) o3970–o3970; doi:10.1107/S1600536807041840

data_2215676
_publ_section_title
;1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one--1-(4-aminophenyl)-3-(3-bromo-4,5-trimethoxyphenyl)prop-2-en-1-one
 (0.972/0.028)
;
_journal_coeditor_code           TK2192
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3970
_journal_page_last               o3970
_journal_paper_doi               10.1107/S1600536807041840
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '0.972C18 H19 N O4 , 0.028C17 H16 Br N O3'
_chemical_formula_moiety         '0.972C18 H19 N O4 , 0.028C17 H16 Br N O3'
_chemical_formula_sum            'C17.97 H18.91 Br0.03 N O3.97'
_chemical_formula_weight         314.81
_chemical_name_systematic
;
1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one--1-(4-
aminophenyl)-3-(3-bromo-4,5-trimethoxyphenyl)prop-2-en-1-one (0.972/0.028)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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
_cell_angle_beta                 97.506(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2227(4)
_cell_length_b                   12.2001(12)
_cell_length_c                   15.4865(16)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      5.0
_cell_volume                     790.99(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \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  0.024
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5129
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1540
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.036
_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^)+(0.0633P)^2^+0.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                1380
_reflns_number_total             1540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2192.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2215676
_cod_database_fobs_code          2215676