2-[2-(4-Benzylpiperazin-1-ylcarbonyl)ethyl]-5,6-diphenylpyridazin-3(2<i>H</i>)-one
Aydın, Abdullah; Doğruer, Deniz S.; Akkurt, Mehmet; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o1030–; doi:10.1107/S1600536808013159

data_2218553
_publ_section_title
2-[2-(4-Benzylpiperazin-1-ylcarbonyl)ethyl]-5,6-diphenylpyridazin-3(2<i>H</i>)-one
_journal_coeditor_code           TK2267
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1030
_journal_paper_doi               10.1107/S1600536808013159
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H30 N4 O2'
_chemical_formula_moiety         'C30 H30 N4 O2'
_chemical_formula_sum            'C30 H30 N4 O2'
_chemical_formula_weight         478.58
_chemical_name_systematic
;
2-[2-(4-Benzylpiperazin-1-ylcarbonyl)ethyl]-5,6-diphenylpyridazin-3(2H)-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
_cell_angle_alpha                90
_cell_angle_beta                 90.553(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6725(12)
_cell_length_b                   9.1139(5)
_cell_length_c                   17.6743(12)
_cell_measurement_reflns_used    32998
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     2524.4(3)
_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       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30083
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max_lt       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^)+(0.0452P)^2^+0.0381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                3394
_reflns_number_total             4966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2267.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218553
_cod_database_fobs_code          2218553