<i>N</i>-(2,6-Dimethyl-3-oxo-1-thia-4-azaspiro[4.5]dec-4-yl)-2-hydroxy-2,2-diphenylacetamide
Yalçın, Şerife Pınar; Akkurt, Mehmet; Şahin, Ertan; Güzel, Özlen; Salman, Aydın; Ihan, Eser; Acta Crystallographica Section E 64 (2008) o1919–; doi:10.1107/S1600536808028651

data_2219593
_publ_section_title
<i>N</i>-(2,6-Dimethyl-3-oxo-1-thia-4-azaspiro[4.5]dec-4-yl)-2-hydroxy-2,2-diphenylacetamide
_journal_coeditor_code           HB2789
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1919
_journal_paper_doi               10.1107/S1600536808028651
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C24 H28 N2 O3 S'
_chemical_formula_moiety         'C24 H28 N2 O3 S'
_chemical_formula_sum            'C24 H28 N2 O3 S'
_chemical_formula_weight         423.55
_chemical_name_systematic
;
<i>N</i>-(2,6-Dimethyl-3-oxo-1-thia-4-azaspiro[4.5]dec-4-yl)-2-hydroxy-2,2-
diphenylacetamide
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.063(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4942(4)
_cell_length_b                   20.6765(5)
_cell_length_c                   12.0052(4)
_cell_measurement_reflns_used    4481
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.43
_cell_volume                     2275.73(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Rigaku R-AXIS conversion
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6931
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   'empirical (using intensity measurements)'
_exptl_absorpt_process_details   'XABS2 (Parkin et al., 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0942
_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^)+(0.0588P)^2^+1.0272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                3002
_reflns_number_total             6931
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2789.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219593
_cod_database_fobs_code          2219593