(<i>Z</i>)-5-(1-Methoxy-2-naphthylmethylene)-4-oxo-2-thioxo-1,3-thiazolidine-3-acetic Acid Dimethyl Sulfoxide Solvate
TranQui, Duc; Fresneau, Pierre; Cussac, Max; Acta Crystallographica Section C 54 (1998) 1152–1154; doi:10.1107/S0108270198003096

data_2007508
_publ_section_title
;(<i>Z</i>)-5-(1-Methoxy-2-naphthylmethylene)-4-oxo-2-thioxo-1,3-thiazolidine-3-acetic
 Acid Dimethyl Sulfoxide Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1154
_journal_paper_doi               10.1107/S0108270198003096
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C17 H13 N O4 S2, C2 H6 O S'
_chemical_formula_sum            'C19 H19 N O5 S3'
_chemical_formula_weight         437.53
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.57(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.201(5)
_cell_length_b                   5.219(2)
_cell_length_c                   23.179(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      8.2
_cell_volume                     4091.1(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics
'Xtal_GX (Hall & du Boulay, 1995) and PLUTON92 (Spek, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3603
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .311
_refine_diff_density_min         -.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.128
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/esd_max         0.053
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0808P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         .118
_reflns_number_observed          3285
_reflns_number_total             3603
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1236.cif
_cod_data_source_block           cus2to
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0808P)^2^] 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^)+(0.0808P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4091.1(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007508