(2<i>E</i>)-3-(2-Bromo-5-methoxyphenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Narayana, B.; Mayekar, Anil N.; Acta Crystallographica Section E 63 (2007) o4253–o4254; doi:10.1107/S1600536807048271

data_2216168
_publ_section_title
(2<i>E</i>)-3-(2-Bromo-5-methoxyphenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
_journal_coeditor_code           WW2098
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4253
_journal_page_last               o4254
_journal_paper_doi               10.1107/S1600536807048271
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H11 Br Cl2 O2'
_chemical_formula_moiety         'C16 H11 Br Cl2 O2'
_chemical_formula_sum            'C16 H11 Br Cl2 O2'
_chemical_formula_weight         386.06
_chemical_name_systematic
;
(2E)-3-(2-Bromo-5-methoxyphenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.050(10)
_cell_angle_beta                 88.899(13)
_cell_angle_gamma                78.596(11)
_cell_formula_units_Z            2
_cell_length_a                   7.7836(13)
_cell_length_b                   7.8829(8)
_cell_length_c                   13.0927(19)
_cell_measurement_reflns_used    4266
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.3998
_cell_measurement_theta_min      4.7091
_cell_volume                     781.68(19)
_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 0.971
_diffrn_measured_fraction_theta_max 0.817
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8869
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.39
_diffrn_reflns_theta_min         4.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.6258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                2880
_reflns_number_total             4577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2098.cif
_cod_data_source_block           I
_cod_database_code               2216168
_cod_database_fobs_code          2216168