Crystal structure of (<i>S</i>)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone.
Li, Victor; Yap, Glenn P. A.; Ni, Chaoying; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 375–377; doi:10.1107/S2056989024001920

data_2023063
_publ_section_title
;
 Crystal structure of
 (<i>S</i>)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone.
;
_journal_coeditor_code           JY2039
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              375
_journal_page_last               377
_journal_paper_doi               10.1107/S2056989024001920
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C13 H13 Cl F N O4'
_chemical_formula_moiety         'C13 H13 Cl F N O4'
_chemical_formula_sum            'C13 H13 Cl F N O4'
_chemical_formula_weight         301.69
_chemical_name_systematic
(<i>S</i>)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.446(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8729(12)
_cell_length_b                   5.5655(8)
_cell_length_c                   15.492(2)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.031
_cell_measurement_theta_min      2.910
_cell_volume                     665.31(16)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Venture Photon III'
_diffrn_measurement_method       'area detector profiles from \f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12247
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.857
_diffrn_reflns_theta_min         2.910
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.278
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1052 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0799P)^2^+0.4134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                2483
_reflns_number_total             2540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2039.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023063.cif.'
_cod_original_cell_volume        665.31(17)
_cod_database_code               2023063
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.805
_shelx_hkl_checksum              14601
_shelx_res_checksum              79812