(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-1-benzofuran-2-carbohydrazide monohydrate
Fun, Hoong-Kun; Quah, Ching Kheng; Nitinchandra; Kalluraya, Balakrishna; Babu, M.; Acta Crystallographica Section E 68 (2012) o2163–; doi:10.1107/S1600536812027523

data_2235522
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-1-benzofuran-2-carbohydrazide
 monohydrate
;
_journal_coeditor_code           IS5157
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2163
_journal_paper_doi               10.1107/S1600536812027523
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H11 Cl N2 O2, H2 O'
_chemical_formula_moiety         'C16 H11 Cl N2 O2, H2 O'
_chemical_formula_sum            'C16 H13 Cl N2 O3'
_chemical_formula_weight         316.73
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-1-benzofuran-2-carbohydrazide
monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 99.2940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6121(15)
_cell_length_b                   4.6625(3)
_cell_length_c                   12.6570(8)
_cell_measurement_reflns_used    5261
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      3.26
_cell_volume                     1433.37(16)
_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) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7338
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details 'Flack (1983), 2025 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_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     211
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.2352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                4511
_reflns_number_total             4620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5157.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235522
_cod_database_fobs_code          2235522