(<i>E</i>)-2-{2-[(1,5-Dimethyl-3-oxo-1-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenoxy}ethyl <i>p</i>-toluenesulfonate
Chen, Xin; Yu, Ming; Acta Crystallographica Section E 62 (2006) o4728–o4729; doi:10.1107/S1600536806038839

data_2210588
_publ_section_title
;(<i>E</i>)-2-{2-[(1,5-Dimethyl-3-oxo-1-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenoxy}ethyl
 <i>p</i>-toluenesulfonate
;
_journal_coeditor_code           EZ2036
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4728
_journal_page_last               o4729
_journal_paper_doi               10.1107/S1600536806038839
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H27 N3 O5 S'
_chemical_formula_moiety         'C27 H27 N3 O5 S'
_chemical_formula_sum            'C27 H27 N3 O5 S'
_chemical_formula_weight         505.59
_chemical_name_systematic
;
(E)-2-{2-[(1,5-Dimethyl-3-oxo-1-phenyl-2,3-dihydro-1H-pyrazol-4-
ylimino)methyl]phenoxy}ethyl p-toluenesulfonate
;
_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                 106.453(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.505(2)
_cell_length_b                   25.713(4)
_cell_length_c                   8.1019(14)
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.7
_cell_volume                     2498.4(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'
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13959
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5072
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.3756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                2744
_reflns_number_total             5072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210588
_cod_database_fobs_code          2210588