(7,8-Dimethyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
Ravi, A. J.; Kumar, K. Mahesh; Devarajegowda, H. C.; IUCrData 1 (2016) x160171–; doi:10.1107/S2414314616001711

data_1542506
_publ_section_title
;
 (7,8-Dimethyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl
 piperidine-1-carbodithioate
;
_journal_coeditor_code           HB4015
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160171
_journal_paper_doi               10.1107/S2414314616001711
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H21 N O2 S2'
_chemical_formula_moiety         'C18 H21 N O2 S2'
_chemical_formula_sum            'C18 H21 N O2 S2'
_chemical_formula_weight         347.48
_chemical_melting_point          439
_chemical_name_systematic
;
(7,8-Dimethyl-2-oxo-2<i>H</i>-chromen-4-yl)methyl
piperidine-1-carbodithioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.486(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6767(3)
_cell_length_b                   16.2058(3)
_cell_length_c                   9.1417(2)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.335
_cell_measurement_theta_min      1.768
_cell_volume                     1706.23(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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  0.0364
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19606
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.335
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    0.321
_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, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       Plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0649P)^2^+0.1225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                3111
_reflns_number_total             5070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4015sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542506.cif.'
_cod_database_code               1542506
_cod_database_fobs_code          1542506
_shelx_hkl_checksum              47552
_shelx_res_checksum              15087