S-Michael additions to chiral dehydroalanines as an entry to glycosylated cysteines and a sulfa-tn antigen mimic.
Aydillo, Carlos; Compañón, Ismael; Avenoza, Alberto; Busto, Jesús H; Corzana, Francisco; Peregrina, Jesús M; Zurbano, María M; Journal of the American Chemical Society 136 (2014) 789–800; doi:10.1021/ja411522f

data_4120464
_publ_section_title
;
 S-Michael additions to chiral dehydroalanines as an entry to glycosylated
 cysteines and a sulfa-tn antigen mimic.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              789
_journal_page_last               800
_journal_paper_doi               10.1021/ja411522f
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration syn
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_chemical_formula_sum            'C13 H21 N O6'
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_chemical_melting_point          359(2)
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
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_cell_angle_gamma                90.00
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_cell_length_c                   10.0658(9)
_cell_measurement_reflns_used    426
_cell_measurement_temperature    173(2)
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_computing_cell_refinement       'Denzo and Scalepak (1997)'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction        'Denzo and Scalepak (1997)'
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
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_computing_structure_solution    'SIR 2004'
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_diffrn_measurement_device_type  'Nonius Kappa CCD'
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_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.097
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0630
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0428P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.709
_reflns_number_gt                2427
_reflns_number_total             3053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja411522f_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        780.28(11)
_cod_database_code               4120464
_shelxl_version_number           2013-2
_shelx_res_checksum              90556
_shelx_hkl_checksum              15172