(2<i>E</i>)-3-(3,5-Dichloro-4-methoxy-2,6-dimethylphenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Mayekar, Anil N.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4229–o4230; doi:10.1107/S1600536807047654

data_2215721
_publ_section_title
(2<i>E</i>)-3-(3,5-Dichloro-4-methoxy-2,6-dimethylphenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
_journal_coeditor_code           AT2412
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4229
_journal_page_last               o4230
_journal_paper_doi               10.1107/S1600536807047654
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H14 Cl4 O2'
_chemical_formula_moiety         'C18 H14 Cl4 O2'
_chemical_formula_sum            'C18 H14 Cl4 O2'
_chemical_formula_weight         404.09
_chemical_name_systematic
;(2E)-3-(3,5-Dichloro-4-methoxy-2,6-dimethylphenyl)-1-(2,4-dichlorophenyl)prop-
2-en-1-one
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.020(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8036(4)
_cell_length_b                   4.3526(2)
_cell_length_c                   26.6839(11)
_cell_measurement_reflns_used    3151
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.3511
_cell_measurement_theta_min      4.7326
_cell_volume                     899.55(7)
_computing_cell_refinement       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2000)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2000)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            8039
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.51
_diffrn_reflns_theta_min         4.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.552
_refine_ls_extinction_coef       0.090(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0810
_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^)+(0.128P)^2^+0.8404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2386
_reflns_number_gt                2501
_reflns_number_total             4142
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2412.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2215721
_cod_database_fobs_code          2215721