Crystal structure, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate
Bouzian, Younos; Baydere, Cemile; Dege, Necmi; Ahabchane, Noureddine Hamou; Mague, Joel T.; Abudunia, Abdulmalik; Karrouchi, Khalid; Essassi, El Mokhtar; Acta Crystallographica Section E 77 (2021) 28–33; doi:10.1107/S2056989020015960

data_2243703
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, DFT and molecular docking
 investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl
 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate
;
_journal_coeditor_code           WM5588
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              28
_journal_page_last               33
_journal_paper_doi               10.1107/S2056989020015960
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C20 H21 N3 O7'
_chemical_formula_moiety         'C20 H21 N3 O7'
_chemical_formula_sum            'C20 H21 N3 O7'
_chemical_formula_weight         415.40
_chemical_name_systematic
;
2-(2-Oxo-1,3-oxazolidin-3-yl)ethyl
2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate
;
_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'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.185(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0686(5)
_cell_length_b                   19.2791(15)
_cell_length_c                   16.3795(13)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.2535
_cell_measurement_theta_min      3.5463
_cell_volume                     1911.2(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020) and PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14512
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.246
_diffrn_reflns_theta_min         3.546
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       column
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.194
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0346P)^2^+0.6581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                3072
_reflns_number_total             3711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5588sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243703
_cod_database_fobs_code          2243703
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              60718
_shelx_res_checksum              68307