A cocrystal of 1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one (0.95:0.05)
Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; P. S. Patil; S. M. Dharmaprakash; Venkataraya Shettigar; Acta Crystallographica Section E 62 (2006) o2611–o2613; doi:10.1107/S1600536806020769

data_2209666
_publ_section_title
;
 A cocrystal of
 1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and
 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
 (0.95:0.05)
;
_journal_coeditor_code           SJ2089
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2611
_journal_page_last               o2613
_journal_paper_doi               10.1107/S1600536806020769
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '0.95C18 H17 Cl O4, 0.05C17 H14 Cl2 O3'
_chemical_formula_moiety         'C17.95 H16.85 Cl1.05 O3.95'
_chemical_formula_sum            'C17.95 H16.85 Cl1.05 O3.95'
_chemical_formula_weight         332.99
_chemical_name_systematic
;
1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one--3-(3-chloro-
4,5-dimethoxyphenyl)-1-(4-chlorophenyl)-prop-2-en-1-one (19/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.4910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.55170(10)
_cell_length_b                   15.9894(2)
_cell_length_c                   13.6914(2)
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.50
_cell_measurement_theta_min      2.01
_cell_volume                     1576.76(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54905
_diffrn_reflns_theta_full        37.50
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         8205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6659
_reflns_number_total             8205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209666
_cod_database_fobs_code          2209666