Crystal structure of 5,5′-((3-hydroxy-4-methoxyphenyl)methylene)bis(1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one), C24H30N4O6S2
Altowyan, Mezna saleh; Ali, M.; AlRuqi, Obaid S.; Al-Majid, Abdullah Mohammed; Barakat, Assem; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 919–921; doi:10.1515/ncrs-2018-0105

data_8106347
_publ_section_title
;
 Crystal structure of
 5,5&#x2032;-((3-hydroxy-4-methoxyphenyl)methylene)bis(1,3-diethyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one),
 C24H30N4O6S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              919
_journal_page_last               921
_journal_paper_doi               10.1515/ncrs-2018-0105
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C24 H30 N4 O6 S2'
_chemical_formula_weight         534.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                71.949(2)
_cell_angle_beta                 89.305(2)
_cell_angle_gamma                86.061(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2557(4)
_cell_length_b                   10.2606(5)
_cell_length_c                   14.0972(7)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.21
_cell_volume                     1269.84(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40815
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0530P)^2^+0.6624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3096
_reflns_number_total             5252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0105_suppl.cif
_cod_data_source_block           a_A
_cod_original_cell_volume        1269.84(10)
_cod_database_code               8106347
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              51921
_shelx_hkl_checksum              77979