Synthesis, crystal structure and computational studies of a new Schiff base compound: (<i>E</i>)-4-bromo-2-ethoxy-6-{[(2-methoxyphenyl)imino]methyl}phenol
Özek Yıldırım, Arzu; Gülsu, Murat; Albayrak Kaştaş, Çiğdem; Acta Crystallographica Section E 74 (2018) 319–322; doi:10.1107/S2056989018002062

data_2242377
_publ_section_title
;
 Synthesis, crystal structure and computational studies of a new Schiff
 base compound:
 (<i>E</i>)-4-bromo-2-ethoxy-6-{[(2-methoxyphenyl)imino]methyl}phenol
;
_journal_coeditor_code           XU5918
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              319
_journal_page_last               322
_journal_paper_doi               10.1107/S2056989018002062
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H16 Br N O3'
_chemical_formula_moiety         'C16 H16 Br N O3'
_chemical_formula_sum            'C16 H16 Br N O3'
_chemical_formula_weight         350.21
_chemical_name_systematic
;
(<i>E</i>)-4-Bromo-2-ethoxy-6-{[(2-methoxyphenyl)imino]methyl}phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.716(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3405(8)
_cell_length_b                   6.5204(2)
_cell_length_c                   15.3612(10)
_cell_measurement_reflns_used    3491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.04
_cell_volume                     1518.78(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18156
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.8932
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0398P)^2^+0.5265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2754
_reflns_number_total             3491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5918sup1.cif
_cod_data_source_block           I
_cod_database_code               2242377
_cod_database_fobs_code          2242377
_shelx_hkl_checksum              5773
_shelx_res_checksum              24836