7-Diethylamino-2-propylsulfanyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one
Li, Chen; Yu, Guang Yan; Tian, Xin; Li, Song; Xiao, Tao; Acta Crystallographica Section E 68 (2012) o1435–; doi:10.1107/S1600536812015954

data_2234880
_publ_section_title
;
 7-Diethylamino-2-propylsulfanyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one
;
_journal_coeditor_code           ZQ2162
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1435
_journal_paper_doi               10.1107/S1600536812015954
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H22 N4 O S2'
_chemical_formula_moiety         'C18 H22 N4 O S2'
_chemical_formula_sum            'C18 H22 N4 O S2'
_chemical_formula_weight         374.52
_chemical_melting_point          420
_chemical_name_systematic
;
7-Diethylamino-2-propylsulfanyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-
thiochromen-4-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.937(4)
_cell_length_b                   9.817(2)
_cell_length_c                   19.059(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     3860.6(15)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3644
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1000P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                2309
_reflns_number_total             3549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zq2162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234880
_cod_database_fobs_code          2234880