Crystal structure of (<i>E</i>)-<i>N</i>'-(3,4-dihydroxybenzylidene)-4-hydroxybenzohydrazide
Chantrapromma, Suchada; Kwong, Huey Chong; Prachumrat, Patcharawadee; Kobkeatthawin, Thawanrat; Chia, Tze Shyang; Quah, Ching Kheng; Acta Crystallographica Section E 75 (2019) 1280–1283; doi:10.1107/S2056989019010442

data_2243051
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>'-(3,4-dihydroxybenzylidene)-4-hydroxybenzohydrazide
;
_journal_coeditor_code           IS5518
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1280
_journal_page_last               1283
_journal_paper_doi               10.1107/S2056989019010442
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C14 H12 N2 O4'
_chemical_formula_moiety         'C14 H12 N2 O4'
_chemical_formula_sum            'C14 H12 N2 O4'
_chemical_formula_weight         272.26
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(3,4-Dihydroxybenzylidene)-4-hydroxybenzohydrazide
;
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.548(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5352(8)
_cell_length_b                   7.1711(5)
_cell_length_c                   15.0606(10)
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.85
_cell_volume                     1181.10(14)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker 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  0.0236
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22559
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.200
_diffrn_reflns_theta_min         1.862
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.9239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.1317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                2453
_reflns_number_total             3200
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5518sup1.cif
_cod_data_source_block           I
_cod_database_code               2243051
_cod_database_fobs_code          2243051
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              70095
_shelx_res_checksum              87881