Ethyl 2-{[7-fluoro-4-oxo-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-2-yl]sulfanyl}acetate
Li, Yang; Xiao, Tao; Yu, Guang-yan; Liu, Dong-liang; Acta Crystallographica Section E 66 (2010) o2072–; doi:10.1107/S1600536810027467

data_2227146
_publ_section_title
;
 Ethyl
 2-{[7-fluoro-4-oxo-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-thiochromen-2-yl]sulfanyl}acetate
;
_journal_coeditor_code           ZQ2047
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2072
_journal_paper_doi               10.1107/S1600536810027467
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H12 F N3 O3 S2'
_chemical_formula_moiety         'C15 H12 F N3 O3 S2'
_chemical_formula_sum            'C15 H12 F N3 O3 S2'
_chemical_formula_weight         365.40
_chemical_melting_point          397
_chemical_name_systematic
;
Ethyl 2-{[7-fluoro-4-oxo-3-(1<i>H</i>-1,2,4-triazol-1-yl)-4<i>H</i>-
thiochromen-2-yl]sulfanyl}acetate
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3890(19)
_cell_length_b                   8.2430(16)
_cell_length_c                   20.861(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1586.3(6)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1985)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3053
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_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.30
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0440
_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^+0.1700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2047.cif
_cod_data_source_block           I
_cod_original_cell_volume        1586.3(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227146
_cod_database_fobs_code          2227146