Ethyl 2-benzylsulfanyl-7-(2-chlorophenyl)-5-methyl-4,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
Dan-Dan Song; Qiong Chen; Acta Crystallographica Section E 64 (2008) o44–o44; doi:10.1107/S1600536807062174

data_2217118
_publ_section_title
;Ethyl
 2-benzylsulfanyl-7-(2-chlorophenyl)-5-methyl-4,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate
;
_journal_coeditor_code           HK2397
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o44
_journal_page_last               o44
_journal_paper_doi               10.1107/S1600536807062174
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H21 Cl N4 O2 S'
_chemical_formula_moiety         'C22 H21 Cl N4 O2 S'
_chemical_formula_sum            'C22 H21 Cl N4 O2 S'
_chemical_formula_weight         440.94
_chemical_name_systematic
;
Ethyl 2-benzylsulfanyl-7-(2-chlorophenyl)-5-methyl-4,7-dihydro-1,2,4-\
triazolo[1,5-a]pyrimidine-6-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.655(2)
_cell_angle_beta                 86.097(2)
_cell_angle_gamma                70.032(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5884(9)
_cell_length_b                   10.7303(12)
_cell_length_c                   14.8825(16)
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.86
_cell_volume                     1073.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Bruker SMART 4K CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7183
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3305
_reflns_number_total             4374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2397.cif
_cod_data_source_block           I
_cod_database_code               2217118
_cod_database_fobs_code          2217118