A One-pot Multicomponent Facile Synthesis of Dihydropyrimidin-2(1H)-thione Derivatives using Triphenylgermane as a Catalyst and its Binding Pattern Validation
Andleeb, Sohaila; Imtiaz-ud-Din, Imtiaz-ud-Din; Rauf, Muhammad Khawar; Azam, Syed Sikander; Badshah, Amin; Sadaf, Haseeba; Raheel, Ahmad; Tahir, Muhammad Nawaz; Raza, Saad; RSC Adv.  (2016) –; doi:10.1039/C6RA19162B

data_7226248
_publ_section_title
;
 A One-pot Multicomponent Facile Synthesis of
 Dihydropyrimidin-2(1H)-thione Derivatives using Triphenylgermane as a
 Catalyst and its Binding Pattern Validation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA19162B
_journal_year                    2016
_chemical_formula_sum            'C13 H15 Br N2 S'
_chemical_formula_weight         311.24
_chemical_name_systematic
;
1-(2-Bromophenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2(1H)-thione
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.046(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3156(7)
_cell_length_b                   8.5081(5)
_cell_length_c                   14.8996(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1425.73(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11792
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.780
_exptl_absorpt_coefficient_mu    3.010
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0684P)^2^+1.8472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1848
_reflns_number_total             3266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra19162b2.cif
_cod_data_source_block           shelxl
_cod_database_code               7226248
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.557
_shelxl_version_number           2013-3