(<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trimethoxybenzylidene)benzohydrazide hemihydrate
Chantrapromma, Suchada; Boonnak, Nawong; Horkaew, Jirapa; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 70 (2014) o150–o151; doi:10.1107/S1600536814000531

data_2239041
_publ_section_title
;
 (<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trimethoxybenzylidene)benzohydrazide
 hemihydrate
;
_journal_coeditor_code           LH5678
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o150
_journal_page_last               o151
_journal_paper_doi               10.1107/S1600536814000531
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H20 N2 O5, 0.5H2 O'
_chemical_formula_moiety         'C18 H20 N2 O5, 0.5(H2 O)'
_chemical_formula_sum            'C18 H21 N2 O5.5'
_chemical_formula_weight         353.37
_chemical_name_systematic
;
(<i>E</i>)-4-Methoxy-<i>N</i>'-(2,4,5-trimethoxybenzylidene)benzohydrazide
hemihydrate
;
_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                 96.0840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4405(3)
_cell_length_b                   16.9172(3)
_cell_length_c                   7.6841(2)
_cell_measurement_reflns_used    4606
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.94
_cell_volume                     1737.34(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13808
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+0.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                2993
_reflns_number_total             4606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5678sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239041
_cod_database_fobs_code          2239041