(<i>E</i>)-4-Chloro-<i>N</i>'-(2-hydroxy-3-methoxybenzylidene)benzohydrazide monohydrate
Jichun Cui; Handong Yin; Yanling Qiao; Acta Crystallographica Section E 63 (2007) o3548–o3548; doi:10.1107/S1600536807033168

data_2214621
_publ_section_title
;
 (<i>E</i>)-4-Chloro-<i>N</i>'-(2-hydroxy-3-methoxybenzylidene)benzohydrazide
 monohydrate
;
_journal_coeditor_code           DN2215
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3548
_journal_page_last               o3548
_journal_paper_doi               10.1107/S1600536807033168
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 Cl N2 O3, H2 O'
_chemical_formula_moiety         'C15 H13 Cl N2 O3, H2 O'
_chemical_formula_sum            'C15 H15 Cl N2 O4'
_chemical_formula_weight         322.74
_chemical_name_systematic
;
(<i>E</i>)-4-chloro-<i>N</i>'-(2-hydroxy-3-methoxybenzylidene)benzohydrazide
monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8651(16)
_cell_length_b                   12.9403(17)
_cell_length_c                   22.884(3)
_cell_measurement_reflns_used    1656
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.912
_cell_measurement_theta_min      3.1
_cell_volume                     1440.7(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia,
1997);
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7353
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details 'Flack (1983), 1003 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1689
_reflns_number_total             2522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2215.cif
_cod_data_source_block           I
_cod_database_code               2214621
_cod_database_fobs_code          2214621