Crystal structure and Hirshfeld surface analysis of ethyl (<i>E</i>)-4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate
Victoria, Antony Samy; Sivajeyanthi, Palaniyappan; Elangovan, Natarajan; Balasubramani, Kasthuri; Kolochi, Thathan; Thanikasalam, Kanagasabapathy; Acta Crystallographica Section E 74 (2018) 1079–1082; doi:10.1107/S2056989018009465

data_2242557
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of ethyl
 (<i>E</i>)-4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate
;
_journal_coeditor_code           SU5450
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1079
_journal_page_last               1082
_journal_paper_doi               10.1107/S2056989018009465
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H16 N2 O6'
_chemical_formula_moiety         'C17 H16 N2 O6'
_chemical_formula_sum            'C17 H16 N2 O6'
_chemical_formula_weight         344.32
_chemical_name_systematic
;
Ethyl (<i>E</i>)-4-[(4-Hydroxy-3-methoxy-5-nitrobenzylidene)amino]benzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                70.415(4)
_cell_angle_beta                 87.230(4)
_cell_angle_gamma                85.238(4)
_cell_formula_units_Z            2
_cell_length_a                   4.7565(3)
_cell_length_b                   11.3377(9)
_cell_length_c                   15.7590(13)
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.60
_cell_volume                     797.73(11)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXIII CMOS'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0491
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27199
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         3.825
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.224
_refine_ls_extinction_coef       0.045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2018; Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.6845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                2484
_reflns_number_total             3642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5450sup1.cif
_cod_data_source_block           I
_cod_database_code               2242557
_cod_database_fobs_code          2242557
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              112
_shelx_res_checksum              95687