Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-<i>a</i>]pyrimidine-6-carboxylate
AboulWafa, Omaima M.; Farghaly, Ahmed M.; Teleb, Mohamed; Sinoussy, Khaled S.; Acta Crystallographica Section E 70 (2014) o672–o673; doi:10.1107/S1600536814010113

data_2239554
_publ_section_title
;
 Ethyl
 5-methyl-7-phenyl-1,2,4-triazolo[4,3-<i>a</i>]pyrimidine-6-carboxylate
;
_journal_coeditor_code           SU2724
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o672
_journal_page_last               o673
_journal_paper_doi               10.1107/S1600536814010113
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H14 N4 O2'
_chemical_formula_moiety         'C15 H14 N4 O2'
_chemical_formula_sum            'C15 H14 N4 O2'
_chemical_formula_weight         282.30
_chemical_name_systematic
;
Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-<i>a</i>]pyrimidine-6-carboxylate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.111(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.322(2)
_cell_length_b                   8.1678(19)
_cell_length_c                   16.798(4)
_cell_measurement_reflns_used    10163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1415.2(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku Americas and Rigaku, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and CrystalStructure (Rigaku Americas and Rigaku, 2007)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and CrystalStructure (Rigaku Americas and
Rigaku,
2007)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR88 (Burla <i>et al.</i>, 1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12066
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         3.181
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.509
_refine_ls_extinction_coef       0.118(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0764
_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^)+(0.1047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                1742
_reflns_number_total             2550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2724sup1.cif
_cod_data_source_block           I
_cod_database_code               2239554
_cod_database_fobs_code          2239554
_shelx_hkl_checksum              16653
_shelx_res_checksum              84680
_shelxl_version_number           2.013