Crystal structure and Hirshfeld surface analysis of a new dithioglycoluril: 1,4-bis(4-methoxyphenyl)-3<i>a</i>-methyltetrahydroimidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3<i>H</i>)-dithione
Asegbeloyin, Jonnie N.; Ifeanyieze, Kenechukwu J.; Okpareke, Obinna C.; Oyeka, Ebube E.; Groutso, Tatiana V.; Acta Crystallographica Section E 75 (2019) 1297–1300; doi:10.1107/S2056989019010764

data_2243052
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a new
 dithioglycoluril:
 1,4-bis(4-methoxyphenyl)-3<i>a</i>-methyltetrahydroimidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3<i>H</i>)-dithione
;
_journal_coeditor_code           EX2021
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1297
_journal_page_last               1300
_journal_paper_doi               10.1107/S2056989019010764
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C19 H20 N4 O2 S2'
_chemical_formula_moiety         'C19 H20 N4 O2 S2'
_chemical_formula_sum            'C19 H20 N4 O2 S2'
_chemical_formula_weight         400.51
_chemical_name_systematic
1,4-Bis(4-methoxyphenyl)-3<i>a</i>-methyltetrahydroimidazo[4,5-<i>d</i>]imidazole-2,5(1<i>H</i>,3<i>H</i>)-dithione
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.329(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1955(3)
_cell_length_b                   10.0157(2)
_cell_length_c                   14.5476(3)
_cell_measurement_reflns_used    11825
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      73.8440
_cell_measurement_theta_min      3.3560
_cell_volume                     1902.36(7)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25390
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.199
_diffrn_reflns_theta_min         3.385
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0470
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                3267
_reflns_number_total             3824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2021sup1.cif
_cod_data_source_block           I
_cod_database_code               2243052
_cod_database_fobs_code          2243052
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.973