(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-, (<i>E</i>)-<i>N</i>'-(4-bromobenzylidene)- and (<i>E</i>)-<i>N</i>'-[4-(diethylamino)benzylidene]- derivatives of 4-hydroxybenzohydrazide
Subashini, Ashokkumar; Ramamurthi, Kandasamy; Stoeckli-Evans, Helen; Acta Crystallographica Section C 68 (2012) o408–o412; doi:10.1107/S0108270112038462

data_2018692
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)-,
 (<i>E</i>)-<i>N</i>'-(4-bromobenzylidene)- and
 (<i>E</i>)-<i>N</i>'-[4-(diethylamino)benzylidene]- derivatives of
 4-hydroxybenzohydrazide
;
_journal_coeditor_code           YF3017
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o408
_journal_page_last               o412
_journal_paper_doi               10.1107/S0108270112038462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H11 Br N2 O2'
_chemical_formula_moiety         'C14 H11 Br N2 O2'
_chemical_formula_sum            'C14 H11 Br N2 O2'
_chemical_formula_weight         319.16
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(4-Bromobenzylidene)-4-hydroxybenzohydrazide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.673(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6046(7)
_cell_length_b                   24.2250(18)
_cell_length_c                   7.9230(7)
_cell_measurement_reflns_used    6613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.5
_cell_volume                     1280.6(2)
_computing_cell_refinement
'CELL in IPDS I Bedienungshandbuch (Stoe & Cie, 2004)'
_computing_data_collection
'EXPOSE in IPDS I Bedienungshandbuch (Stoe & Cie, 2004)'
_computing_data_reduction
'INTEGRATE in IPDS I Bedienungshandbuch (Stoe & Cie, 2004)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       '\f rotation'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10103
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1626
_reflns_number_total             2509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3017.cif
_cod_data_source_block           II
_cod_original_cell_volume        1280.60(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018692
_cod_database_fobs_code          2018692