2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)amino]-1-methyl-2-oxoethyl pyrrolidine-1-carbodithioate
Akkurt, Mehmet; Güzeldemirci, Nuray Ulusoy; Cesur, Nesrin; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o3134–o3135; doi:10.1107/S1600536810045654

data_2228381
_publ_section_title
;
 2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)amino]-1-methyl-2-oxoethyl
 pyrrolidine-1-carbodithioate
;
_journal_coeditor_code           HG2741
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3134
_journal_page_last               o3135
_journal_paper_doi               10.1107/S1600536810045654
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H24 N4 O2 S2'
_chemical_formula_moiety         'C19 H24 N4 O2 S2'
_chemical_formula_sum            'C19 H24 N4 O2 S2'
_chemical_formula_weight         404.56
_chemical_name_common
;
2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-
pyrazol-4-yl)amino]-1-methyl-2-oxoethyl pyrrolidine-1-carbodithioate
;
_chemical_name_systematic
;
<i>N</i>-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-\
2-[(pyrrolidin-1-yl)carbothioylsulfanyl]propanamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.899(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0652(5)
_cell_length_b                   16.0831(6)
_cell_length_c                   11.0438(4)
_cell_measurement_reflns_used    34646
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      1.72
_cell_volume                     2096.96(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24440
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.242
_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     266
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0658P)^2^+0.4583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3699
_reflns_number_total             4352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2741.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228381
_cod_database_fobs_code          2228381