Ethyl (4-{[(diethylcarbamothioyl)sulfanyl]methyl}-2-oxo-2<i>H</i>-chromen-7-yl)carbamate
Roopashree, K. R.; Kumar, K. Mahesh; Anitha, B. R.; Ravi, A. J.; Devarajegowda, H. C.; Acta Crystallographica Section E 70 (2014) o219–o220; doi:10.1107/S1600536814001706

data_2239051
_publ_section_title
;
 Ethyl
 (4-{[(diethylcarbamothioyl)sulfanyl]methyl}-2-oxo-2<i>H</i>-chromen-7-yl)carbamate
;
_journal_coeditor_code           BT6958
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o219
_journal_page_last               o220
_journal_paper_doi               10.1107/S1600536814001706
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H22 N2 O4 S2'
_chemical_formula_moiety         'C18 H22 N2 O4 S2'
_chemical_formula_sum            'C18 H22 N2 O4 S2'
_chemical_formula_weight         394.50
_chemical_melting_point          445
_chemical_name_systematic
'Ethyl (4-{[(diethylcarbamothioyl)sulfanyl]methyl}-2-oxo-2<i>H</i>-chromen-7-yl)carbamate'
_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                74.137(3)
_cell_angle_beta                 87.831(3)
_cell_angle_gamma                73.320(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0573(3)
_cell_length_b                   9.0358(4)
_cell_length_c                   14.2400(6)
_cell_measurement_reflns_used    3305
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.49
_cell_volume                     954.36(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14877
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0672P)^2^+0.1652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2808
_reflns_number_total             3305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6958sup1.cif
_cod_data_source_block           I
_cod_database_code               2239051
_cod_database_fobs_code          2239051