1-[4-(4-Chlorophenyl)piperazin-1-yl]-3-(6-oxo-3,4-diphenyl-1,6-dihydropyridazin-1-yl)propan-1-one
Aydın, Abdullah; Akkurt, Mehmet; Doğruer, Deniz S.; Büyükgüngör, Orhan; Acta Crystallographica Section E 68 (2012) o2720–; doi:10.1107/S160053681203543X

data_2236635
_publ_section_title
;
 1-[4-(4-Chlorophenyl)piperazin-1-yl]-3-(6-oxo-3,4-diphenyl-1,6-dihydropyridazin-1-yl)propan-1-one
;
_journal_coeditor_code           SU2489
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2720
_journal_paper_doi               10.1107/S160053681203543X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H27 Cl N4 O2'
_chemical_formula_moiety         'C29 H27 Cl N4 O2'
_chemical_formula_sum            'C29 H27 Cl N4 O2'
_chemical_formula_weight         499.00
_chemical_name_systematic
;
1-[4-(4-Chlorophenyl)piperazin-1-yl]-3-(6-oxo-3,4-diphenyl-1,6-
dihydropyridazin-1-yl)propan-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                97.745(8)
_cell_angle_beta                 104.041(7)
_cell_angle_gamma                115.635(7)
_cell_formula_units_Z            2
_cell_length_a                   10.7929(10)
_cell_length_b                   10.8527(10)
_cell_length_c                   12.7815(13)
_cell_measurement_reflns_used    24474
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.16
_cell_volume                     1259.3(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15922
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.365
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0478P)^2^+0.1650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                3837
_reflns_number_total             4945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2489.cif
_cod_data_source_block           I
_cod_database_code               2236635
_cod_database_fobs_code          2236635