Diversity-oriented synthesis of imidazo[1,2-<i>a</i>][1,3,5]triazine derivatives from 2-amine-[1,3,5]triazines with ketones.
Zhao, Wanqiu; Zhang, Cheng; Zhong, Pengzhen; Zhou, Wei; Zhang, Chen; Cui, Dong-Mei; Chemical communications (Cambridge, England) 57 (2021) 10715–10718; doi:10.1039/d1cc04294g

data_7129036
_publ_section_title
;
 Diversity-oriented synthesis of imidazo[1,2-<i>a</i>][1,3,5]triazine
 derivatives from 2-amine-[1,3,5]triazines with ketones.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10715
_journal_page_last               10718
_journal_paper_doi               10.1039/d1cc04294g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C13 H12 Br N5'
_chemical_formula_weight         318.19
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-06-19 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3250(4)
_cell_length_b                   12.3657(5)
_cell_length_c                   27.8190(12)
_cell_measurement_temperature    170(2)
_cell_volume                     2519.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    3.256
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+8.5283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2056
_reflns_number_total             2221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc04294g2.cif
_cod_data_source_block           mo_201210_zwq_1_0m
_cod_depositor_comments
'Adding full bibliography for 7129036--7129037.cif.'
_cod_database_code               7129036