Understanding the structure and reactivity of the C–S linkage in biologically active 5-arylthio-5H-chromenopyridines
Grice, Kyle A.; Patil, Renukadevi; Ghosh, Anandita; Paner, Jesse D.; Guerrero, Michael A.; Camacho, Ehxciquiel Jaeroume M.; Sun Cao, Phoebus; Niyazi, Aeshah H.; Zainab, Sitwat; Sommer, Roger D.; Waris, Gulam; Patil, Shivaputra; New Journal of Chemistry 42 (2018) 1151–; doi:10.1039/C7NJ03724D

data_7056810
_publ_section_title
;
 Understanding the structure and reactivity of the C--S linkage in
 biologically active 5-arylthio-5H-chromenopyridines
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1151
_journal_paper_doi               10.1039/C7NJ03724D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C20 H15 F N4 O2 S'
_chemical_formula_weight         394.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-21 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.694(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6027(7)
_cell_length_b                   7.1994(4)
_cell_length_c                   18.1327(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1816.12(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    0.213
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0492P)^2^+0.7375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1018
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_reflns_number_gt                4391
_reflns_number_total             5533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03724d2.cif
_cod_data_source_block           rds610_0m
_cod_depositor_comments
'Adding full bibliography for 7056810--7056811.cif.'
_cod_original_cell_volume        1816.13(17)
_cod_database_code               7056810
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              5091