Methyl <small>DL</small>-3-benzyl-2,2-dioxo-1,2,3-oxathiazolidine-4-carboxylate – an intermediate for amino acid synthesis
Gritsonie, Penny; Pilkington, Melanie; Wallis, John D.; Povey, David C.; Acta Crystallographica Section C 50 (1994) 763–765; doi:10.1107/S0108270193012673

data_2009675
_publ_section_title
;
 Methyl
 <small>DL</small>-3-benzyl-2,2-dioxo-1,2,3-oxathiazolidine-4-carboxylate
 -- an intermediate for amino acid synthesis
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              763
_journal_page_last               765
_journal_paper_doi               10.1107/S0108270193012673
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C11 H13 N O5 S'
_chemical_formula_moiety         'C11 H13 N O5 S'
_chemical_formula_structural     'C11 H13 N O5 S'
_chemical_formula_sum            'C11 H13 N O5 S'
_chemical_formula_weight         271.29
_chemical_melting_point          228.0(10)
_chemical_name_systematic
;
Methyl DL-3-Benzyl-2,2'-dioxo-1,2,3-oxathiazolidine-4-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   11.758(9)
_cell_length_b                   10.646(4)
_cell_length_c                   9.922(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     1216.3(11)
_computing_cell_refinement       'Enraf-Nonius software'
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        'SDP (Frenz, 1983)'
_computing_molecular_graphics    'PLUTON (Spek, 1991)'
_computing_publication_material  'PARST (Nardelli, 1992)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN82 (Main et al., 1982)'
_diffrn_ambient_temperature      Yes
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7106900
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2136
_diffrn_reflns_reduction_process
;
......
;
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.2660
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4815
_exptl_crystal_description
;
 Colourless blocks
;
_exptl_crystal_F_000             568.0
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.56
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1662
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.23
_refine_ls_shift/esd_mean        0.19
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1662
_reflns_number_total             2015
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            al1078.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:

'_chemical_melting_point' value '227-229 K' was changed to
'228.0(10)' - the average value was taken and precision was
estimated.

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

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'Yes' was changed to '?' - the
value is undefined or not given.

'_chemical_melting_point' value
'227-229 K' was changed to '228.0(10)' - the average value was taken
and precision was estimated.

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 'w = 1/[\s^2^(F)+0.001F^2^]' 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^(F)+0.001F^2^]'.

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               2009675