(<i>E</i>)-4-{4-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzylideneamino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Diao, Chun-Hua; Jing, Zuo-Liang; Acta Crystallographica Section E 62 (2006) o4599–o4600; doi:10.1107/S1600536806037810

data_2210676
_publ_section_title
(<i>E</i>)-4-{4-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzylideneamino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
_journal_coeditor_code           IS2076
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4599
_journal_page_last               o4600
_journal_paper_doi               10.1107/S1600536806037810
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H25 N5 O8'
_chemical_formula_moiety         'C27 H25 N5 O8'
_chemical_formula_sum            'C27 H25 N5 O8'
_chemical_formula_weight         547.52
_chemical_name_systematic
;
(E)-4-{4-[2-(2,4-Dinitrophenoxy)ethoxy]-3-methoxybenzylideneamino}-1,5-
dimethyl-2-phenyl-1H-pyrazol-3(2H)-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.883(7)
_cell_angle_beta                 83.801(7)
_cell_angle_gamma                88.328(7)
_cell_formula_units_Z            2
_cell_length_a                   9.032(4)
_cell_length_b                   12.288(5)
_cell_length_c                   13.054(5)
_cell_measurement_reflns_used    1884
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.27
_cell_volume                     1293.0(9)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7445
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                2900
_reflns_number_total             5269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2076.cif
_cod_data_source_block           I
_cod_database_code               2210676
_cod_database_fobs_code          2210676