3-(2-Chlorophenyl)-1,5-bis(4-chlorophenyl)pentane-1,5-dione
Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Narayana, B.; Swamy, M.T.; Acta Crystallographica Section E 63 (2007) o4808–o4809; doi:10.1107/S1600536807059089

data_2216222
_publ_section_title
;
 3-(2-Chlorophenyl)-1,5-bis(4-chlorophenyl)pentane-1,5-dione
;
_journal_coeditor_code           AT2485
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4808
_journal_page_last               o4809
_journal_paper_doi               10.1107/S1600536807059089
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H17 Cl3 O2'
_chemical_formula_moiety         'C23 H17 Cl3 O2'
_chemical_formula_sum            'C23 H17 Cl3 O2'
_chemical_formula_weight         431.72
_chemical_name_systematic
;
3-(2-Chlorophenyl)-1,5-bis(4-chlorophenyl)pentane-1,5-dione
;
_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                85.88(2)
_cell_angle_beta                 83.518(15)
_cell_angle_gamma                77.656(12)
_cell_formula_units_Z            2
_cell_length_a                   7.1717(8)
_cell_length_b                   7.7000(15)
_cell_length_c                   18.901(6)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.5810
_cell_measurement_theta_min      4.5429
_cell_volume                     1011.9(4)
_computing_cell_refinement       <i>CrysAlisPro</i>
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        <i>CrysAlisPro</i>
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2000)'
_computing_publication_material  <i>SHELXTL</i>
_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 0.988
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14729
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         4.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                3147
_reflns_number_total             6690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2485.cif
_cod_data_source_block           I
_cod_database_code               2216222
_cod_database_fobs_code          2216222