(<i>E</i>)-4-[3-Methoxy-4-(4-nitrobenzyloxy)benzylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-1<i>H</i>-pyrazol-3(4<i>H</i>)-one
Diao, Chun-Hua; Chen, Xin; Acta Crystallographica Section E 62 (2006) o5211–o5212; doi:10.1107/S1600536806043613

data_2210860
_publ_section_title
(<i>E</i>)-4-[3-Methoxy-4-(4-nitrobenzyloxy)benzylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-1<i>H</i>-pyrazol-3(4<i>H</i>)-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5211
_journal_page_last               o5212
_journal_paper_doi               10.1107/S1600536806043613
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C26 H24 N4 O5'
_chemical_formula_sum            'C26 H24 N4 O5'
_chemical_formula_weight         472.49
_chemical_name_systematic
;
(<i>E</i>)-4-[4-(4-Nitrobenzyloxy)-3-methoxybenzylideneamino]
-1,5-dimethyl-2-phenyl-1,2-dihydropyrazol-3-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                 100.408(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.108(3)
_cell_length_b                   7.4848(13)
_cell_length_c                   19.203(3)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.42
_cell_volume                     2418.5(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10806
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       0.0081(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0536P)^2^+0.2425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2405
_reflns_number_total             4231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2130.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210860
_cod_database_fobs_code          2210860