2-[Bis(methoxycarbonyl)methylene]-3-phenyl-1,3-thiazolidine
Heinemann, F.W.; Hartung, H.; Cleve, D.; Rudorf, W.-D.; Acta Crystallographica Section C 50 (1994) 1986–1988; doi:10.1107/S0108270194003574

data_2010345
_publ_section_title
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 2-[Bis(methoxycarbonyl)methylene]-3-phenyl-1,3-thiazolidine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1986
_journal_page_last               1988
_journal_paper_doi               10.1107/S0108270194003574
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H15 N O4 S'
_chemical_formula_weight         293.34
_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_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.870(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.224(2)
_cell_length_b                   6.0680(10)
_cell_length_c                   14.9680(10)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     1382.6(3)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3638
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-3.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.23
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       '\c = 1.38(5)'
_refine_ls_extinction_method
'empirical, F~corr~ = F~c~(1 - 10^-7^\cF~c~^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   4.63
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2531
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 3.19/[\s^2^(F~o~) + 0.00005F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2531
_reflns_number_total             2972
_reflns_observed_criterion       F~o~>4.0\s(F~o~)
_cod_data_source_file            sh1096.cif
_cod_data_source_block           sh1096_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 3.19/[\s^2^(F~o~) +
0.00005F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 3.19/[\s^2^(F~o~) + 0.00005F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1382.6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010345