Crystal structure of (<i>E</i>)-<i>N</i>'-(3-fluoro-2-hydroxybenzylidene)isonicotinohydrazide
Jiajaroen, Suwadee; Chainok, Kittipong; Kielar, Filip; Acta Crystallographica Section E 73 (2017) 1151–1153; doi:10.1107/S2056989017009926

data_2242189
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-<i>N</i>'-(3-fluoro-2-hydroxybenzylidene)isonicotinohydrazide
;
_journal_coeditor_code           SU5379
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1151
_journal_page_last               1153
_journal_paper_doi               10.1107/S2056989017009926
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H10 F N3 O2'
_chemical_formula_moiety         'C13 H10 F N3 O2'
_chemical_formula_sum            'C13 H10 F N3 O2'
_chemical_formula_weight         259.24
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(3-Fluoro-2-hydroxybenzylidene)isonicotinohydrazide
;
_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
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.397(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8555(3)
_cell_length_b                   10.2748(5)
_cell_length_c                   14.9390(7)
_cell_measurement_reflns_used    5896
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.206
_cell_measurement_theta_min      3.267
_cell_volume                     1204.73(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graphite Double Bounce Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         3.266
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       rod
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0468P)^2^+0.1698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                1769
_reflns_number_total             2475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5379sup1.cif
_cod_data_source_block           I
_cod_database_code               2242189
_cod_database_fobs_code          2242189
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              99529
_shelx_res_checksum              20532