Tetraphenylglycolide tetrahydrofuran monosolvate
Ndima, Lubabalo; Hosten, Eric Cyriel; Betz, Richard; IUCrData 10 (2025) x241241–; doi:10.1107/S2414314624012410

data_1573614
_publ_section_title
;
 Tetraphenylglycolide tetrahydrofuran monosolvate
;
_journal_coeditor_code           BV4054
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x241241
_journal_paper_doi               10.1107/S2414314624012410
_journal_volume                  10
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C28 H20 O4, C4 H4 O'
_chemical_formula_moiety         'C28 H20 O4, C4 H4 O'
_chemical_formula_sum            'C32 H24 O5'
_chemical_formula_weight         488.51
_chemical_name_common
;
Tetraphenylglycolide tetrahydrofuran monosolvate
;
_chemical_name_systematic
;
3,3,6,6-Tetraphenyl-1,4-dioxane-2,5-dione tetrahydrofuran monosolvate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5725(3)
_cell_length_b                   9.5725(3)
_cell_length_c                   27.5760(11)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.25
_cell_volume                     2526.86(15)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al</i>,
2020)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015), PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62563
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.252
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7173
_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    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.490
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0564
_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^)+(0.1205P)^2^+0.5364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                2460
_reflns_number_total             2796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4054.cif
_cod_data_source_block           I
_cod_original_cell_volume        2526.86(18)
_cod_database_code               1573614
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              50828
_shelx_res_checksum              926