<i>N</i>'-[(1<i>E</i>)-(5-Chloro-2-hydroxyphenyl)(phenyl)methylene]-2-hydroxybenzohydrazide
Jian-Guo Chang; Ying Cheng; Xi-Tao He; Acta Crystallographica Section E 63 (2007) o474–o475; doi:10.1107/S1600536806055115

data_2212138
_publ_section_title
<i>N</i>'-[(1<i>E</i>)-(5-Chloro-2-hydroxyphenyl)(phenyl)methylene]-2-hydroxybenzohydrazide
_journal_coeditor_code           DN2109
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o474
_journal_page_last               o475
_journal_paper_doi               10.1107/S1600536806055115
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H15 Cl N2 O3'
_chemical_formula_moiety         'C20 H15 Cl N2 O3'
_chemical_formula_sum            'C20 H15 Cl N2 O3'
_chemical_formula_weight         366.79
_chemical_name_systematic
;
N'-[(1E)-(5-Chloro-2-hydroxyphenyl)(phenyl)methylene]-2-hydroxybenzohydrazide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3237(6)
_cell_length_b                   12.0171(5)
_cell_length_c                   20.0773(8)
_cell_measurement_reflns_used    5275
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.38
_cell_volume                     3697.2(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1997b) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39233
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+1.2845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                2261
_reflns_number_total             3248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2109.cif
_cod_data_source_block           I
_cod_database_code               2212138
_cod_database_fobs_code          2212138