(6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl pyrrolidine-1-carbodithioate
Mahabaleshwaraiah, N. M.; Kumar, K. Mahesh; Kotresh, O.; Al-eryani, Waleed Fadl Ali; Devarajegowda, H. C.; Acta Crystallographica Section E 68 (2012) o1566–; doi:10.1107/S1600536812017953

data_2234656
_publ_section_title
;
 (6-Methoxy-2-oxo-2<i>H</i>-chromen-4-yl)methyl
 pyrrolidine-1-carbodithioate
;
_journal_coeditor_code           HB6751
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1566
_journal_paper_doi               10.1107/S1600536812017953
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H17 N O3 S2'
_chemical_formula_moiety         'C16 H17 N O3 S2'
_chemical_formula_sum            'C16 H17 N O3 S2'
_chemical_formula_weight         335.43
_chemical_melting_point          435
_chemical_name_systematic
;
(6-Methoxy-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                75.320(2)
_cell_angle_beta                 88.4820(10)
_cell_angle_gamma                78.8420(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7223(2)
_cell_length_b                   8.0369(2)
_cell_length_c                   15.4101(5)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.67
_cell_volume                     789.93(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15231
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.348
_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, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0674P)^2^+0.3732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                2453
_reflns_number_total             2768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6751.cif
_cod_data_source_block           I
_cod_database_code               2234656
_cod_database_fobs_code          2234656