(2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
Praveen, A. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 68 (2012) o1163–; doi:10.1107/S1600536812011841

data_2234125
_publ_section_title
;
 (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           BT5846
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1163
_journal_paper_doi               10.1107/S1600536812011841
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H11 Cl2 F O2'
_chemical_formula_moiety         'C16 H11 Cl2 F O2'
_chemical_formula_sum            'C16 H11 Cl2 F O2'
_chemical_formula_weight         325.15
_chemical_name_systematic
;
(2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.296(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9035(6)
_cell_length_b                   10.4472(5)
_cell_length_c                   23.7435(12)
_cell_measurement_reflns_used    3879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.07
_cell_volume                     2950.3(3)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisRED</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0420P)^2^+3.2887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                5165
_reflns_number_total             7015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5846.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234125
_cod_database_fobs_code          2234125