(<i>E</i>)-1-{4-[(<i>E</i>)-3-Chlorobenzylideneamino]phenyl}-3-(3-chlorophenyl)prop-2-en-1-one
Cheng, Jian-Ming; Zheng, Yun-Feng; Peng, Guo-Ping; Acta Crystallographica Section E 67 (2011) o1217–; doi:10.1107/S1600536811013778

data_2230005
_publ_section_title
;
 (<i>E</i>)-1-{4-[(<i>E</i>)-3-Chlorobenzylideneamino]phenyl}-3-(3-chlorophenyl)prop-2-en-1-one
;
_journal_coeditor_code           HB5842
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1217
_journal_paper_doi               10.1107/S1600536811013778
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H15 Cl2 N O'
_chemical_formula_moiety         'C22 H15 Cl2 N O'
_chemical_formula_sum            'C22 H15 Cl2 N O'
_chemical_formula_weight         380.25
_chemical_name_systematic
;
(<i>E</i>)-1-{4-[(<i>E</i>)-3-Chlorobenzylideneamino]phenyl}-
3-(3-chlorophenyl)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.454(4)
_cell_length_b                   6.1110(12)
_cell_length_c                   17.179(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1802.7(7)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3659
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  120
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0633P)^2^+0.6746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                2367
_reflns_number_total             3539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5842.cif
_cod_data_source_block           I
_cod_original_cell_volume        1802.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230005
_cod_database_fobs_code          2230005