Reaction of thioketones with propiolic acids.
Okuma, Kentaro; Koda, Masahiro; Maekawa, Shinobu; Shioji, Kosei; Inoue, Tohru; Kurisaki, Tsutomu; Wakita, Hisanobu; Yokomori, Yoshinobu; Organic & biomolecular chemistry 4 (2006) 2745–2752; doi:10.1039/b605068a

data_7151244
_publ_section_title
;
 Reaction of thioketones with propiolic acids.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2745
_journal_page_last               2752
_journal_paper_doi               10.1039/b605068a
_journal_volume                  4
_journal_year                    2006
_chemical_compound_source        'K. Okuma'
_chemical_formula_moiety         'C13 H18 O2 S '
_chemical_formula_sum            'C13 H18 O2 S'
_chemical_formula_weight         238.349
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.69(5)
_cell_length_b                   9.26(5)
_cell_length_c                   17.15(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0000
_cell_measurement_theta_min      11.5800
_cell_volume                     1221(11)
_computing_cell_refinement       'Enraf Nonius CAD4, 1989'
_computing_data_collection       'Enraf Nonius CAD4, 1989'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf Nonius CAD4, 1989'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04499
_diffrn_orient_matrix_UB_12      0.09637
_diffrn_orient_matrix_UB_13      0.01684
_diffrn_orient_matrix_UB_21      0.11956
_diffrn_orient_matrix_UB_22      -0.04148
_diffrn_orient_matrix_UB_23      0.00504
_diffrn_orient_matrix_UB_31      0.02450
_diffrn_orient_matrix_UB_32      0.02544
_diffrn_orient_matrix_UB_33      -0.05557
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4013
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.91
_diffrn_standards_decay_%        4.091
_diffrn_standards_interval_time  5035
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             512.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                1458
_reflns_number_total             2044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605068a.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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^)+
(0.1000P)^2^+0.0000P] 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^)+ (0.1000P)^2^+0.0000P]
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        1221.(11)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C13 H18 O2 S '
_cod_database_code               7151244