(<i>E</i>)-2-{[(4-Anilinophenyl)imino]methyl}-4-bromo-5-fluorophenol
Kalecik, Sedanur; Yavuz, Metin; Kavraz, Fatih; Eserci, Hande; Ağar, Erbil; IUCrData 2 (2017) x171708–; doi:10.1107/S2414314617017084

data_1548791
_publ_section_title
;
 (<i>E</i>)-2-{[(4-Anilinophenyl)imino]methyl}-4-bromo-5-fluorophenol
;
_journal_coeditor_code           HB4185
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171708
_journal_paper_doi               10.1107/S2414314617017084
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C19 H14 Br F N2 O'
_chemical_formula_moiety         'C19 H14 Br F N2 O'
_chemical_formula_sum            'C19 H14 Br F N2 O'
_chemical_formula_weight         385.23
_chemical_name_common
;
(<i>E</i>)-2-{[(4-Anilinophenyl)imino]methyl}-4-bromo-5-fluorophenol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4521(15)
_cell_length_b                   7.1810(7)
_cell_length_c                   34.204(3)
_cell_measurement_reflns_used    1184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8860
_cell_measurement_theta_min      3.8420
_cell_volume                     3304.1(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6640
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         3.029
_diffrn_standards_decay_%        ...
_diffrn_standards_interval_count ...
_diffrn_standards_interval_time  ...
_diffrn_standards_number         6678
_exptl_absorpt_coefficient_mu    2.506
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                1552
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4185sup1.cif
_cod_data_source_block           I
_cod_database_code               1548791
_cod_database_fobs_code          1548791
_shelx_hkl_checksum              82606
_shelx_res_checksum              33035