(6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
Kumar, K. Mahesh; Vinduvahini, M.; Mahabhaleshwaraiah, N. M.; Kotresh, O.; Devarajegowda, H. C.; Acta Crystallographica Section E 69 (2013) o1683–; doi:10.1107/S1600536813028432

data_2238735
_publ_section_title
;
 (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl
 piperidine-1-carbodithioate
;
_journal_coeditor_code           HB7152
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1683
_journal_paper_doi               10.1107/S1600536813028432
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H19 N O3 S2'
_chemical_formula_moiety         'C17 H19 N O3 S2'
_chemical_formula_sum            'C17 H19 N O3 S2'
_chemical_formula_weight         349.45
_chemical_melting_point          395
_chemical_name_systematic
;
(6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                92.0240(10)
_cell_angle_beta                 90.1760(10)
_cell_angle_gamma                106.4970(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9731(2)
_cell_length_b                   10.2310(3)
_cell_length_c                   11.9955(3)
_cell_measurement_reflns_used    4261
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      1.70
_cell_volume                     819.96(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17441
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.810
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    0.339
_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; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       Plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0576P)^2^+0.1837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3513
_reflns_number_total             4261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7152.cif
_cod_data_source_block           I
_cod_database_code               2238735
_shelx_hkl_checksum              58710
_shelx_res_checksum              24928
_shelxl_version_number           .2013