2-Ethylsulfanyl-7-fluoro-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one
Xiao, Tao; Li, Yang; Liu, Dong-liang; Yu, Guang-yan; Acta Crystallographica Section E 66 (2010) o2213–; doi:10.1107/S1600536810030175

data_2228176
_publ_section_title
;
 2-Ethylsulfanyl-7-fluoro-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-4-one
;
_journal_coeditor_code           ZQ2051
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2213
_journal_paper_doi               10.1107/S1600536810030175
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H10 F N3 O S2'
_chemical_formula_moiety         'C13 H10 F N3 O S2'
_chemical_formula_sum            'C13 H10 F N3 O S2'
_chemical_formula_weight         307.36
_chemical_melting_point          432
_chemical_name_systematic
;
2-Ethylsulfanyl-7-fluoro-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-
thiochromen-4-one
;
_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                83.12(3)
_cell_angle_beta                 83.15(3)
_cell_angle_gamma                79.36(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1060(16)
_cell_length_b                   11.288(2)
_cell_length_c                   15.163(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1347.0(5)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5271
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3725
_reflns_number_total             4892
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2051.cif
_cod_data_source_block           I
_cod_database_code               2228176
_cod_database_fobs_code          2228176