(<i>E</i>)-3-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
Susindran, V.; Athimoolam, S.; Bahadur, S. Asath; Manikannan, R.; Muthusubramanian, S.; Acta Crystallographica Section E 66 (2010) o2594–o2595; doi:10.1107/S1600536810035646

data_2227410
_publ_section_title
;
 (<i>E</i>)-3-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
;
_journal_coeditor_code           FB2206
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2594
_journal_page_last               o2595
_journal_paper_doi               10.1107/S1600536810035646
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H12 Cl2 N2 O'
_chemical_formula_moiety         'C18 H12 Cl2 N2 O'
_chemical_formula_sum            'C18 H12 Cl2 N2 O'
_chemical_formula_weight         343.20
_chemical_name_systematic
(<i>E</i>)-3-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.533(7)
_cell_angle_beta                 116.924(4)
_cell_angle_gamma                93.427(6)
_cell_formula_units_Z            2
_cell_length_a                   9.4321(6)
_cell_length_b                   9.6081(5)
_cell_length_c                   9.9439(7)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      2.4
_cell_volume                     801.38(9)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.8837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0640P)^2^+0.1138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2982
_reflns_number_total             3464
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2206.cif
_cod_data_source_block           I
_cod_database_code               2227410
_cod_database_fobs_code          2227410