Ethyl 6-methyl-4-(2-phenyltriazol-4-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Fang Xie; He Huang; Gang Liu; Chen-Jiang Liu; Acta Crystallographica Section E 63 (2007) o3076–o3076; doi:10.1107/S1600536807025639

data_2214107
_publ_section_title
;Ethyl
 6-methyl-4-(2-phenyltriazol-4-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
;
_journal_coeditor_code           BX2087
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3076
_journal_page_last               o3076
_journal_paper_doi               10.1107/S1600536807025639
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H17 N5 O2 S'
_chemical_formula_moiety         'C16 H17 N5 O2 S'
_chemical_formula_sum            'C16 H17 N5 O2 S'
_chemical_formula_weight         343.41
_chemical_melting_point          .476E-305
_chemical_name_systematic
;
Ethyl 6-methyl-4-(2-phenyltriazol-4-yl)-2-thioxo-1,2,3,6-
tetrahydropyrimidine-5-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.516(2)
_cell_angle_beta                 87.552(2)
_cell_angle_gamma                68.564(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3998(5)
_cell_length_b                   9.4733(5)
_cell_length_c                   11.4989(8)
_cell_measurement_reflns_used    7493
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     827.33(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       \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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8180
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       0.038(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0705P)^2^+0.458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                3399
_reflns_number_total             3754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2087.cif
_cod_data_source_block           I
_cod_database_code               2214107
_cod_database_fobs_code          2214107