2-Amino-4-(4-bromophenyl)-8-trifluoromethyl-3,4-dihydropyrimido[1,2-<i>a</i>][1,3,5]triazin-6(5<i>H</i>)-one
Dolzhenko, Anton V.; Sachdeva, Nikhil; Tan, Geok Kheng; Koh, Lip Lin; Chui, Wai Keung; Acta Crystallographica Section E 65 (2009) o684–; doi:10.1107/S1600536809007612

data_2221449
_publ_section_title
2-Amino-4-(4-bromophenyl)-8-trifluoromethyl-3,4-dihydropyrimido[1,2-<i>a</i>][1,3,5]triazin-6(5<i>H</i>)-one
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o684
_journal_paper_doi               10.1107/S1600536809007612
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H9 Br F3 N5 O'
_chemical_formula_moiety         'C13 H9 Br F3 N5 O'
_chemical_formula_sum            'C13 H9 Br F3 N5 O'
_chemical_formula_weight         388.16
_chemical_melting_point          516
_chemical_name_systematic
;
2-Amino-4-(4-bromophenyl)-8-trifluoromethyl-3,4-
dihydropyrimido[1,2-<i>a</i>][1,3,5]triazin-6(5<i>H</i>)-one
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0531(4)
_cell_length_b                   29.9108(13)
_cell_length_c                   10.1945(4)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.44
_cell_volume                     3065.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20728
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.6118
_exptl_absorpt_correction_T_min  0.3671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.735
_refine_ls_abs_structure_details 'Flack (1983), 2044 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6287
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+2.1384P] where  P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                4979
_reflns_number_total             6287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2543.cif
_cod_data_source_block           I
_cod_database_code               2221449
_cod_database_fobs_code          2221449