Synthesis, characterization and biological evaluation of fused thiazolo[3,2-a]pyrimidine derivatives
Banothu, Janardhan; Khanapur, Manjulatha; Basavoju, Srinivas; Bavantula, Rajitha; Narra, Muralikrishna; Abbagani, Sadanandam; RSC Advances 4 (2014) 22866–; doi:10.1039/c4ra02514h

data_7235645
_publ_section_title
;
 Synthesis, characterization and biological evaluation of fused
 thiazolo[3,2-a]pyrimidine derivatives
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              22866
_journal_paper_doi               10.1039/c4ra02514h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety
'2(C28 H24 Br N2 O2 S), 3(C2 H4 O2), Br H, Br'
_chemical_formula_sum            'C62 H61 Br4.03 N4 O10 S2'
_chemical_formula_weight         1408.29
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                87.112(2)
_cell_angle_beta                 84.698(2)
_cell_angle_gamma                74.154(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9000(12)
_cell_length_b                   14.6334(14)
_cell_length_c                   16.9440(16)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.32
_cell_volume                     3062.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27220
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.079
_diffrn_reflns_theta_min         1.447
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428.1
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         11939
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          2.735
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.0397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7611
_reflns_number_total             11939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra02514h2.cif
_cod_data_source_block           shelx
_cod_database_code               7235645