2-{2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)-4-phenylpyridazin-3(2<i>H</i>)-one
Aydın, Abdullah; Şüküroğlu, Murat; Akkurt, Mehmet; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o666–o667; doi:10.1107/S1600536811005071

data_2229363
_publ_section_title
;
 2-{2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)-4-phenylpyridazin-3(2<i>H</i>)-one
;
_journal_coeditor_code           EZ2227
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o666
_journal_page_last               o667
_journal_paper_doi               10.1107/S1600536811005071
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C26 H28 F N5 O3'
_chemical_formula_sum            'C26 H28 F N5 O3'
_chemical_formula_weight         477.53
_chemical_name_systematic
;
2-{2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl}-6-(morpholin-4-yl)-
4-phenylpyridazin-3(2<i>H</i>)-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                73.489(4)
_cell_angle_beta                 71.309(4)
_cell_angle_gamma                83.486(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9168(5)
_cell_length_b                   10.7106(6)
_cell_length_c                   13.5147(8)
_cell_measurement_reflns_used    19046
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.65
_cell_volume                     1171.87(12)
_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  'SHELXL-97 (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13273
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0469P)^2^+0.0141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3479
_reflns_number_total             4861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2227.cif
_cod_data_source_block           I
_cod_database_code               2229363
_cod_database_fobs_code          2229363