Crystal structure of (<i>E</i>)-4-hydroxy-<i>N</i>'-(3-methoxybenzylidene)benzohydrazide
Chantrapromma, Suchada; Prachumrat, Patcharawadee; Ruanwas, Pumsak; Boonnak, Nawong; Kassim, Mohammad B.; Acta Crystallographica Section E 72 (2016) 1339–1342; doi:10.1107/S2056989016013268

data_2241827
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-4-hydroxy-<i>N</i>'-(3-methoxybenzylidene)benzohydrazide
;
_journal_coeditor_code           PK2585
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1339
_journal_page_last               1342
_journal_paper_doi               10.1107/S2056989016013268
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C15 H14 N2 O3'
_chemical_formula_moiety         'C15 H14 N2 O3'
_chemical_formula_sum            'C15 H14 N2 O3'
_chemical_formula_weight         270.28
_chemical_melting_point_gt       478
_chemical_melting_point_lt       479
_chemical_name_common
;
(<i>E</i>)-4-Hydroxy-<i>N</i>'-(3-methoxybenzylidene)benzohydrazide
;
_chemical_name_systematic
;
(<i>E</i>)-4-Hydroxy-<i>N</i>'-(3-methoxybenzylidene)benzohydrazide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.118(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2713(6)
_cell_length_b                   19.0235(11)
_cell_length_c                   15.6054(9)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.91
_cell_volume                     2657.1(3)
_computing_cell_refinement
;
<i>SMART</i> (Bruker, 2007)
;
_computing_data_collection
;
<i>SMART</i> (Bruker, 2007)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al</i>., 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009), Mercury (Macrae
<i>et al</i>., 2006) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70844
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.155
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0400P)^2^+0.6020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                3311
_reflns_number_total             5213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2585sup1.cif
_cod_data_source_block           I
_cod_database_code               2241827
_cod_database_fobs_code          2241827