3-Ethyl-5-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthylmethylene)thiazolidine-2,4-dione
Bozdag-Dundar, Oya; Dundar, Burak; Buyukbingol, Erdem; Caira, Mino R; Acta Crystallographica Section C 55 (1999) 1027–1029; doi:10.1107/S0108270199002267

data_2008535
_publ_section_title
3-Ethyl-5-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthylmethylene)thiazolidine-2,4-dione
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1027
_journal_page_last               1029
_journal_paper_doi               10.1107/S0108270199002267
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C20 H25 N O2 S'
_chemical_formula_weight         343.47
_chemical_melting_point          516.15
_chemical_name_systematic
; 3-ethyl-5-[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalene)-methynyl]-
2,4-triazolidindione
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.223(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4120(10)
_cell_length_b                   8.5160(10)
_cell_length_c                   21.5560(10)
_cell_measurement_reflns_used    6540
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.58
_cell_volume                     1874.8(3)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect Software (Nonius BV, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_publication_material  'SHELXL93 and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1\%, \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6540
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      1.17
_exptl_crystal_density_method    'flotation in aqueous KI'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.3939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1674
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                2796
_reflns_number_total             3642
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1315.cif
_cod_data_source_block           erdb2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '243\%C' was changed to '516.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '243\%C' was changed to '516.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.3939P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.3939P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008535
_cod_database_fobs_code          2008535