<i>N</i>'-[(<i>E</i>)-5-Bromo-2-hydroxy-3-methoxybenzylidene]-4-methoxybenzohydrazide monohydrate
Reshma, P. R.; Sithambaresan, M.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 68 (2012) o2821–o2822; doi:10.1107/S1600536812033806

data_2236746
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-5-Bromo-2-hydroxy-3-methoxybenzylidene]-4-methoxybenzohydrazide
 monohydrate
;
_journal_coeditor_code           YK2067
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2821
_journal_page_last               o2822
_journal_paper_doi               10.1107/S1600536812033806
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H15 Br N2 O4, H2 O'
_chemical_formula_moiety         'C16 H15 Br N2 O4, H2 O'
_chemical_formula_sum            'C16 H17 Br N2 O5'
_chemical_formula_weight         397.22
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-5-bromo-2-hydroxy-3-methoxybenzylidene]-4-
methoxybenzohydrazide monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.921(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9730(4)
_cell_length_b                   13.5721(12)
_cell_length_c                   24.907(2)
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.547
_cell_measurement_theta_min      2.876
_cell_volume                     1680.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12692
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.043P)^2^+0.7865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2268
_reflns_number_total             2939
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2067.cif
_cod_data_source_block           I
_cod_original_cell_volume        1680.8(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236746
_cod_database_fobs_code          2236746