(S)-2-Carboxyethyl L-cysteinyl sulfone
Waters, James K.; Kelley, Steven P.; Mossine, Valeri V.; Mawhinney, Thomas P.; IUCrData 9 (2024) x240480–; doi:10.1107/S2414314624004802

data_1571767
_publ_section_title
;
 (S)-2-Carboxyethyl L-cysteinyl sulfone
;
_journal_coeditor_code           PK4044
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240480
_journal_paper_doi               10.1107/S2414314624004802
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C6 H11 N O6 S'
_chemical_formula_moiety         'C6 H11 N O6 S'
_chemical_formula_sum            'C6 H11 N O6 S'
_chemical_formula_weight         225.22
_chemical_name_common
;
(<i>S</i>)-2-Carboxyethyl <i>L</i>-cysteinyl sulfone
;
_chemical_name_systematic
;
(2<i>S</i>)-2-Azaniumyl-3-[(2-carboxyethane)sulfonyl]propanoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.3246(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8838(2)
_cell_length_b                   18.3867(7)
_cell_length_c                   5.1522(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      3.32
_cell_volume                     433.85(3)
_computing_cell_refinement
;
APEX3 V.2018.1-0 and SAINT V8.38A (Bruker, 2014)
;
_computing_data_collection
;
APEX3 V.2018.1-0 (Bruker, 2014)
;
_computing_data_reduction
;
APEX3 V.2018.1-0 and SAINT V8.38A (Bruker, 2014)
;
_computing_molecular_graphics
;
CrystalExplorer 17.5 (Mackenzie <i>et al.</i>,  2017), Mercury (Macrae
<i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009), and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15133
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>AXScale</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1277 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                2644
_reflns_number_total             2656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4044.cif
_cod_data_source_block           I
_cod_database_code               1571767
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              58013
_shelx_res_checksum              67125