<i>N</i>'-[(1<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)propylidene]-4-methoxybenzohydrazide monohydrate
He, Chun-Hong; Zhang, Jian-Ping; Chang, Jian-Guo; Acta Crystallographica Section E 66 (2010) o2620–; doi:10.1107/S1600536810037293

data_2227449
_publ_section_title
;
 <i>N</i>'-[(1<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)propylidene]-4-methoxybenzohydrazide
 monohydrate
;
_journal_coeditor_code           FL2314
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2620
_journal_paper_doi               10.1107/S1600536810037293
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H16 Cl2 N2 O3, H2 O'
_chemical_formula_moiety         'C17 H16 Cl2 N2 O3, H2 O'
_chemical_formula_sum            'C17 H18 Cl2 N2 O4'
_chemical_formula_weight         385.23
_chemical_name_systematic
;
<i>N</i>'-[(1<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)propylidene]-4-
methoxybenzohydrazide monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.319(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.925(3)
_cell_length_b                   7.3733(7)
_cell_length_c                   15.1252(13)
_cell_measurement_reflns_used    2261
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.70
_cell_volume                     3668.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9328
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.389
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+2.1699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2320
_reflns_number_total             3242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2314.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C17 H18 Cl2 N2 O4 '
_cod_database_code               2227449
_cod_database_fobs_code          2227449