(6-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
El-Khatatneh, Nasseem; Chandra; Rajesh, B. M.; Kumar, Shamantha; Doreswamy, B. H.; Mahendra, M.; IUCrData 2 (2017) x162069–; doi:10.1107/S2414314616020691

data_1545017
_publ_section_title
;
 (6-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
;
_journal_coeditor_code           SU4119
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x162069
_journal_paper_doi               10.1107/S2414314616020691
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H16 F N O2 S2'
_chemical_formula_moiety         'C15 H16 F N O2 S2'
_chemical_formula_sum            'C15 H16 F N O2 S2'
_chemical_formula_weight         325.41
_chemical_name_systematic
;
(6-Fluoro-2-oxo-2<i>H</i>-chromen-4-yl)methyl diethylcarbamodithioate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2016/6
_cell_angle_alpha                75.625(2)
_cell_angle_beta                 88.538(2)
_cell_angle_gamma                86.553(2)
_cell_formula_units_Z            4
_cell_length_a                   7.1284(2)
_cell_length_b                   12.2818(3)
_cell_length_c                   18.3709(5)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.461
_cell_measurement_theta_min      1.144
_cell_volume                     1555.10(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXL2016/6</i> (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2016/6</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18765
_diffrn_reflns_theta_full        23.461
_diffrn_reflns_theta_max         23.461
_diffrn_reflns_theta_min         1.714
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.5771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                3711
_reflns_number_total             4555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4119sup1.cif
_cod_data_source_block           I
_cod_database_code               1545017
_cod_database_fobs_code          1545017
_shelx_hkl_checksum              64800
_shelx_res_checksum              40901