(4<i>R</i>,5<i>R</i>)-4,5-Bis{2-[3-(2,6-diisopropylphenyl)-2-thioxoimidazolidin-3-yl]ethyl}-2,2-dimethyl-1,3-dioxolane
Marshall, Colin; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) o4503–o4503; doi:10.1107/S1600536807050349

data_2216646
_publ_section_title
(4<i>R</i>,5<i>R</i>)-4,5-Bis{2-[3-(2,6-diisopropylphenyl)-2-thioxoimidazolidin-3-yl]ethyl}-2,2-dimethyl-1,3-dioxolane
_journal_coeditor_code           LW2040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4503
_journal_page_last               o4503
_journal_paper_doi               10.1107/S1600536807050349
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C39 H58 N4 O2 S2'
_chemical_formula_moiety         'C39 H58 N4 O2 S2'
_chemical_formula_sum            'C39 H58 N4 O2 S2'
_chemical_formula_weight         679.02
_chemical_name_systematic
;
(4<i>R</i>,5<i>R</i>)-4,5-Bis{2-[3-(2,6-diisopropylphenyl)-2-
thioxoimidazolidin-3-yl]ethyl}-2,2-dimethyl-1,3-dioxolane
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5581(7)
_cell_length_b                   19.3022(9)
_cell_length_c                   7.7028(3)
_cell_measurement_reflns_used    9370
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2015.83(16)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
SCALEPACK (Otwinowski & Minor, 1997), DENZO (Otwinowski & Minor,
1997) and
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius KappaCCD'
_diffrn_measurement_method       \w
_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  0.1705
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16730
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details 'Flack (1983), with 1958 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(9)
_refine_ls_extinction_coef       0.0070(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2574
_reflns_number_total             4595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2040.cif
_cod_data_source_block           I
_cod_database_code               2216646
_cod_database_fobs_code          2216646