(2<i>E</i>)-1-(3-Chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Narayana, B.; Veena, K.; Yathirajan, H. S.; Acta Crystallographica Section E 65 (2009) o2641–o2642; doi:10.1107/S1600536809037805

data_2224102
_publ_section_title
;
 (2<i>E</i>)-1-(3-Chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           ZS2009
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2641
_journal_page_last               o2642
_journal_paper_doi               10.1107/S1600536809037805
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H10 Cl2 O'
_chemical_formula_moiety         'C15 H10 Cl2 O'
_chemical_formula_sum            'C15 H10 Cl2 O'
_chemical_formula_weight         277.13
_chemical_melting_point_gt       406
_chemical_melting_point_lt       408
_chemical_name_systematic
;
(2<i>E</i>)-1-(3-Chlorophenyl)-3-(4-chlorophenyl)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                102.821(10)
_cell_angle_beta                 95.003(10)
_cell_angle_gamma                92.933(11)
_cell_formula_units_Z            2
_cell_length_a                   5.8884(9)
_cell_length_b                   7.3328(9)
_cell_length_c                   14.6752(16)
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.9208
_cell_measurement_theta_min      6.1962
_cell_volume                     613.88(14)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_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      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini R CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4041
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.91
_diffrn_reflns_theta_min         6.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.606
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0992P)^2^+0.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                2147
_reflns_number_total             2402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2009.cif
_cod_data_source_block           I
_cod_database_code               2224102
_cod_database_fobs_code          2224102