<i>N</i>'-[(2<i>Z</i>)-3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-fluoro-3-phenyl-1<i>H</i>-indole-2-carbohydrazide
Akkurt, Mehmet; Karaca, Selvi; Cihan, Gökçe; Çapan, Gültaze; Büyükgüngör, Orhan; Acta Crystallographica Section E 65 (2009) o1009–o1010; doi:10.1107/S1600536809012677

data_2221773
_publ_section_title
<i>N</i>'-[(2<i>Z</i>)-3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-fluoro-3-phenyl-1<i>H</i>-indole-2-carbohydrazide
_journal_coeditor_code           NG2568
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1009
_journal_page_last               o1010
_journal_paper_doi               10.1107/S1600536809012677
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H17 F N4 O2 S'
_chemical_formula_moiety         'C21 H17 F N4 O2 S'
_chemical_formula_sum            'C21 H17 F N4 O2 S'
_chemical_formula_weight         408.46
_chemical_name_systematic
;
<i>N</i>'-[(2<i>Z</i>)-3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-fluoro-
3-phenyl-1<i>H</i>-indole-2-carbohydrazide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 132.022(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.9754(6)
_cell_length_b                   14.7215(5)
_cell_length_c                   16.2447(4)
_cell_measurement_reflns_used    28593
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.69
_cell_volume                     3904.1(2)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27187
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.410
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0574P)^2^+0.7834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3438
_reflns_number_total             4444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2568.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221773
_cod_database_fobs_code          2221773