(7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl pyrrolidine-1-carbodithioate
Kotresh, O.; Devarajegowda, H. C.; Shirahatti, Arunkumar; Kumar, K. Mahesh; Mahabhaleshwaraiah, N. M.; Acta Crystallographica Section E 69 (2013) o1684–o1685; doi:10.1107/S1600536813028080

data_2238771
_publ_section_title
;
 (7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl
 pyrrolidine-1-carbodithioate
;
_journal_coeditor_code           PK2494
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1684
_journal_page_last               o1685
_journal_paper_doi               10.1107/S1600536813028080
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H14 Cl N O2 S2'
_chemical_formula_moiety         'C15 H14 Cl N O2 S2'
_chemical_formula_sum            'C15 H14 Cl N O2 S2'
_chemical_formula_weight         339.84
_chemical_melting_point          447
_chemical_name_systematic
;
(7-Chloro-2-oxo-2<i>H</i>-chromen-4-yl)methyl pyrrolidine-1-carbodithioate
;
_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                84.4740(10)
_cell_angle_beta                 79.7980(10)
_cell_angle_gamma                72.4370(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9073(2)
_cell_length_b                   9.2891(2)
_cell_length_c                   10.8865(2)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.90
_cell_volume                     749.52(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16446
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.536
_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    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+0.0857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3136
_reflns_number_total             3417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2494.cif
_cod_data_source_block           I
_cod_database_code               2238771