2-[2-(2,6-Dichloroanilino)phenyl]-<i>N</i>-[(2<i>S</i>)-2-methyl-3-oxo-8-phenyl-1-thia-4-azaspiro[4.5]dec-4-yl]acetamide
Akkurt, Mehmet; Nassozi, Mebble; Kocabalkanlı, Ayşe; Khan, Islam Ullah; Sharif, Shahzad; Acta Crystallographica Section E 66 (2010) o882–; doi:10.1107/S1600536810009803

data_2225474
_publ_section_title
;
 2-[2-(2,6-Dichloroanilino)phenyl]-<i>N</i>-[(2<i>S</i>)-2-methyl-3-oxo-8-phenyl-1-thia-4-azaspiro[4.5]dec-4-yl]acetamide
;
_journal_coeditor_code           BT5217
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o882
_journal_paper_doi               10.1107/S1600536810009803
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H29 Cl2 N3 O2 S'
_chemical_formula_moiety         'C29 H29 Cl2 N3 O2 S'
_chemical_formula_sum            'C29 H29 Cl2 N3 O2 S'
_chemical_formula_weight         554.52
_chemical_name_systematic
;
2-[2-(2,6-Dichloroanilino)phenyl]-<i>N</i>-[(2<i>S</i>)-2-methyl-3-oxo-
8-phenyl-1-thia-4-azaspiro[4.5]dec-4-yl]acetamide
;
_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                 95.335(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6105(6)
_cell_length_b                   24.3130(12)
_cell_length_c                   9.8137(5)
_cell_measurement_reflns_used    6879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.25
_cell_volume                     2758.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30871
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Off white'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0980P)^2^+1.2780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2156
_reflns_number_gt                3599
_reflns_number_total             6792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5217.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225474
_cod_database_fobs_code          2225474