(7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
Kumar, K. Mahesh; Kour, Dalbir; Kapoor, Kamini; Mahabaleshwaraiah, N. M.; Kotresh, O.; Gupta, Vivek K.; Kant, Rajni; Acta Crystallographica Section E 68 (2012) o878–o879; doi:10.1107/S1600536812007933

data_2233934
_publ_section_title
;
 (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
;
_journal_coeditor_code           LH5420
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o878
_journal_page_last               o879
_journal_paper_doi               10.1107/S1600536812007933
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H16 Cl N O2 S2'
_chemical_formula_moiety         'C16 H16 Cl N O2 S2'
_chemical_formula_sum            'C16 H16 Cl N O2 S2'
_chemical_formula_weight         353.87
_chemical_name_systematic
;
(7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl piperidine-1-carbodithioate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.271(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9427(3)
_cell_length_b                   11.5010(6)
_cell_length_c                   14.0006(8)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9571
_cell_measurement_theta_min      3.3998
_cell_volume                     795.87(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.176
_refine_ls_abs_structure_details 'Flack (1983), with 1394 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(10)
_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     200
_refine_ls_number_reflns         2801
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.3317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2678
_reflns_number_total             2801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5420.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'p -2yc'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2233934
_cod_database_fobs_code          2233934