Crystal structure of ethyl 4-[(<i>E</i>)-(4-hydroxy-3-methoxybenzylidene)amino]benzoate: a <i>p</i>-hydroxy Schiff base
Ling, Jing; Kavuru, Padmini; Wojtas, Lukasz; Chadwick, Keith; Acta Crystallographica Section E 72 (2016) 951–954; doi:10.1107/S2056989016008999

data_2241725
_publ_section_title
;
 Crystal structure of ethyl
 4-[(<i>E</i>)-(4-hydroxy-3-methoxybenzylidene)amino]benzoate: a
 <i>p</i>-hydroxy Schiff base
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              951
_journal_page_last               954
_journal_paper_doi               10.1107/S2056989016008999
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C17 H17 N O4'
_chemical_formula_moiety         'C17 H17 N O4'
_chemical_formula_sum            'C17 H17 N O4'
_chemical_formula_weight         299.31
_chemical_name_systematic
;
Ethyl 4-[(<i>E</i>)-(4-hydroxy-3-methoxybenzylidene)amino]benzoate
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.457(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4229(5)
_cell_length_b                   9.6392(5)
_cell_length_c                   13.2384(6)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      11.45
_cell_volume                     1547.94(12)
_computing_cell_refinement
;
APEX2 (Bruker, 2013) and SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013) and XPREP (Sheldrick,2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_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(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18263
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         71.123
_diffrn_reflns_theta_min         3.644
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.5989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.135
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0681P)^2^+0.1332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                2277
_reflns_number_total             2895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5304sup1.cif
_cod_data_source_block           I
_cod_database_code               2241725
_cod_database_fobs_code          2241725
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              63123
_shelx_res_checksum              35108
_shelxl_version_number           2.013