2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-8-ium bromide ethanol monosolvate
Chernyshev, Victor M.; Pyatakov, Dmitriy A.; Suponitsky, Kyrill Yu.; Acta Crystallographica Section E 69 (2013) o1586–o1587; doi:10.1107/S1600536813025853

data_2238594
_publ_section_title
;
 2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-8-ium
 bromide ethanol monosolvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1586
_journal_page_last               o1587
_journal_paper_doi               10.1107/S1600536813025853
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H22 N5 O + , Br - , C2 H6 O'
_chemical_formula_moiety         'C20 H22 N5 O, C2 H6 O, Br'
_chemical_formula_sum            'C22 H28 Br N5 O2'
_chemical_formula_weight         474.40
_chemical_melting_point          190
_chemical_name_systematic
'2-Amino-5-methyl-3-(2-oxo-2-phenylethyl)-7-phenyl-4,5,6,7-tetrahydro-3<i>H</i>-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-8-ium bromide ethanol monosolvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.735(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7471(13)
_cell_length_b                   13.3261(16)
_cell_length_c                   15.5792(19)
_cell_measurement_reflns_used    8717
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.44
_cell_volume                     2220.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31509
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0370P)^2^+1.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                4309
_reflns_number_total             5356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2095.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2238594