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_2023162
_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>-Methionyl-<i>L</i>-glycine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2521(3)
_cell_length_b                   11.4126(7)
_cell_length_c                   16.5403(10)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      40.22
_cell_measurement_theta_min      3.04
_cell_volume                     991.43(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33593
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.262
_diffrn_reflns_theta_min         2.168
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.8715
_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    1.382
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2494 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
Parsons <i>et al.</i> (2013)
;
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         6231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0356P)^2^+0.0451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                5939
_reflns_number_total             6231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8099.cif
_cod_data_source_block           Met-Gly
_cod_depositor_comments
'Adding full bibliography for 2023161--2023162.cif.'
_cod_database_code               2023162
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              48729
_shelx_res_checksum              83977