N,N′-[Oxybis(benzene-4,1-diyl)]diacetamide
Uppu, Rao M.; Agu, Ogad A.; Babu, Sainath; Mensah, Patrick F.; Fronczek, Frank R.; IUCrData 10 (2025) x250384–; doi:10.1107/S2414314625003840

data_1574631
_publ_section_title
;
 N,N&#x2032;-[Oxybis(benzene-4,1-diyl)]diacetamide
;
_journal_coeditor_code           HB4515
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250384
_journal_paper_doi               10.1107/S2414314625003840
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C16 H16 N2 O3'
_chemical_formula_moiety         'C16 H16 N2 O3'
_chemical_formula_sum            'C16 H16 N2 O3'
_chemical_formula_weight         284.31
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-[Oxybis(benzene-4,1-diyl)]diacetamide
;
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90.325(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5676(5)
_cell_length_b                   33.185(3)
_cell_length_c                   7.6949(5)
_cell_measurement_reflns_used    4722
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.54
_cell_volume                     1421.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX5 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon III C14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22399
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.617
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0799P)^2^+0.7250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                3468
_reflns_number_total             4306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4515.cif
_cod_data_source_block           I
_cod_original_cell_volume        1421.68(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574631
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              48559
_shelx_res_checksum              79473