The 0.893/0.104/0.003 cocrystal of 1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one, 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one and 3-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; P. S. Patil; S. M. Dharmaprakash; Acta Crystallographica Section E 62 (2006) o4650–o4652; doi:10.1107/S1600536806037275

data_2210761
_publ_section_title
;
 The 0.893/0.104/0.003 cocrystal of
 1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one,
 3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one and
 3-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
;
_journal_coeditor_code           RN2014
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4650
_journal_page_last               o4652
_journal_paper_doi               10.1107/S1600536806037275
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'0.893C19 H20 O4, 0.104C18 H17 Cl O3, 0.003C17 H14 Cl2 O'
_chemical_formula_moiety         'C18.89 H19.66 Cl0.11 O3.89'
_chemical_formula_sum            'C18.89 H19.66 Cl0.11 O3.89'
_chemical_formula_weight         312.84
_chemical_name_systematic
;
1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one--
3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one--
3-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
(0.893/0.104/0.003)
;
_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                 97.6830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0743(2)
_cell_length_b                   8.9473(2)
_cell_length_c                   15.0565(3)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      1.70
_cell_volume                     1611.99(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24407
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         7095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0757P)^2^+0.394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                5116
_reflns_number_total             7095
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2014.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210761
_cod_database_fobs_code          2210761