Crystal structures of the isomeric dipeptides l-glycyl-l-me-thio-nine and l-me-thionyl-l-glycine.
Babu, Sainath; Fronczek, Frank R.; Uppu, Rao M.; Claville, Michelle O.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 725–728; doi:10.1107/S2056989024005504

data_2023161
_publ_section_title
;
 Crystal structures of the isomeric dipeptides l-glycyl-l-me-thio-nine and
 l-me-thionyl-l-glycine.
;
_journal_coeditor_code           HB8099
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              725
_journal_page_last               728
_journal_paper_doi               10.1107/S2056989024005504
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C7 H14 N2 O3 S'
_chemical_formula_moiety         'C7 H14 N2 O3 S'
_chemical_formula_sum            'C7 H14 N2 O3 S'
_chemical_formula_weight         206.26
_chemical_name_systematic
;
<i>L</i>-Glycyl-<i>L</i>-methionine
;
_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
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 91.147(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2517(2)
_cell_length_b                   5.4935(2)
_cell_length_c                   14.5686(6)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      40.05
_cell_measurement_theta_min      2.80
_cell_volume                     500.24(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11393
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.266
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.8356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       plate
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.303
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2141 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         5922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0417P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                5356
_reflns_number_total             5922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8099.cif
_cod_data_source_block           Gly-Met
_cod_depositor_comments
'Adding full bibliography for 2023161--2023162.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2023161
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              11647
_shelx_res_checksum              74456