<i>N</i>'-[(<i>E</i>)-4-Bromobenzylidene]-1-benzofuran-2-carbohydrazide monohydrate
Fun, Hoong-Kun; Quah, Ching Kheng; Nitinchandra; Kalluraya, Balakrishna; Babu, M.; Acta Crystallographica Section E 68 (2012) o2121–; doi:10.1107/S1600536812026724

data_2235479
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-4-Bromobenzylidene]-1-benzofuran-2-carbohydrazide
 monohydrate
;
_journal_coeditor_code           HB6850
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2121
_journal_paper_doi               10.1107/S1600536812026724
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H11 Br N2 O2, H2 O'
_chemical_formula_moiety         'C16 H11 Br N2 O2, H2 O'
_chemical_formula_sum            'C16 H13 Br N2 O3'
_chemical_formula_weight         361.19
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-4-Bromobenzylidene]-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                 99.1750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0594(4)
_cell_length_b                   4.67180(10)
_cell_length_c                   12.6166(2)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.87
_cell_measurement_theta_min      3.27
_cell_volume                     1458.16(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22903
_diffrn_reflns_theta_full        35.94
_diffrn_reflns_theta_max         35.94
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.7078
_exptl_absorpt_correction_T_min  0.3903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.239
_refine_ls_abs_structure_details 'Flack (1983), 3029 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                6000
_reflns_number_total             6458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6850.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235479
_cod_database_fobs_code          2235479