(<i>E</i>)-4-Methoxy-<i>N</i>'-(2,3,4-trimethoxybenzylidene)benzohydrazide monohydrate
Veeramanikandan, S.; Sherine, H. Benita; Gunasekaran, B.; Chakkaravarthi, G.; IUCrData 1 (2016) x161526–; doi:10.1107/S2414314616015261

data_1544230
_publ_section_title
;
 (<i>E</i>)-4-Methoxy-<i>N</i>'-(2,3,4-trimethoxybenzylidene)benzohydrazide
 monohydrate
;
_journal_coeditor_code           BT4029
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161526
_journal_paper_doi               10.1107/S2414314616015261
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H20 N2 O5, H2 O'
_chemical_formula_moiety         'C18 H20 N2 O5, H2 O'
_chemical_formula_sum            'C18 H22 N2 O6'
_chemical_formula_weight         362.37
_chemical_name_systematic
;
(<i>E</i>)-4-Methoxy-<i>N</i>'-(2,3,4-trimethoxybenzylidene)benzohydrazide
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 104.888(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1090(9)
_cell_length_b                   11.2205(5)
_cell_length_c                   10.7515(5)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     1878.11(16)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         2.617
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                2334
_reflns_number_total             4685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4029sup1.cif
_cod_data_source_block           I
_cod_database_code               1544230
_cod_database_fobs_code          1544230
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              79374
_shelx_res_checksum              74804