(<i>E</i>)-2-Methoxy-<i>N</i>'-[4-methoxy-3-(4-methylphenylsulfonyloxy)benzylidene]benzohydrazide ethanol solvate hemihydrate
Chen, Xin; Yu, Ming; Acta Crystallographica Section E 62 (2006) o5503–o5504; doi:10.1107/S1600536806046708

data_2211261
_publ_section_title
;(<i>E</i>)-2-Methoxy-<i>N</i>'-[4-methoxy-3-(4-methylphenylsulfonyloxy)benzylidene]benzohydrazide
 ethanol solvate hemihydrate
;
_journal_coeditor_code           AT2153
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5503
_journal_page_last               o5504
_journal_paper_doi               10.1107/S1600536806046708
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H22 N2 O6 S, C2 H6 O, 0.5H2 O'
_chemical_formula_moiety         'C23 H22 N2 O6 S, C2 H6 O, 0.5H2 O'
_chemical_formula_sum            'C25 H29 N2 O7.5 S'
_chemical_formula_weight         509.57
_chemical_name_systematic
;(E)-2-Methoxy-N'-[4-methoxy-3-(4-
methylbenzenesulfonyloxy)benzylidene]benzohydrazide
 ethanol solvate hemihydrate
;
_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                87.61(3)
_cell_angle_beta                 80.12(3)
_cell_angle_gamma                81.39(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9106(16)
_cell_length_b                   8.6824(17)
_cell_length_c                   19.266(4)
_cell_measurement_reflns_used    3685
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.46
_cell_volume                     1288.8(5)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7839
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1233P)^2^+0.0157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                3294
_reflns_number_total             4492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2153.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C25 H29 N2 O7.5 S1'
_cod_database_code               2211261
_cod_database_fobs_code          2211261