Crystal structure of (<i>R</i>,<i>S</i>)-2-hydroxy-4-(methylsulfanyl)butanoic acid
Mawhinney, Thomas P.; Li, Yiyi; Chance, Deborah L.; Kelley, Steven P.; Mossine, Valeri V.; Acta Crystallographica Section E 76 (2020) 562–566; doi:10.1107/S2056989020003138

data_2243325
_publ_section_title
;
 Crystal structure of
 (<i>R</i>,<i>S</i>)-2-hydroxy-4-(methylsulfanyl)butanoic acid
;
_journal_coeditor_code           LH5949
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              562
_journal_page_last               566
_journal_paper_doi               10.1107/S2056989020003138
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C5 H10 O3 S'
_chemical_formula_moiety         'C5 H10 O3 S'
_chemical_formula_sum            'C5 H10 O3 S'
_chemical_formula_weight         150.19
_chemical_name_systematic
;
(<i>R</i>,<i>S</i>)-2-Hydroxy-4-(methylsulfanyl)butanoic acid
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 105.654(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0940(14)
_cell_length_b                   8.8747(8)
_cell_length_c                   10.5580(10)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.63
_cell_volume                     1452.1(2)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 and SAINT (Bruker, 2017)
;
_computing_data_reduction
;
APEX3 and SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37191
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         2.629
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>AXScale</i>; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0433P)^2^+0.6797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                3474
_reflns_number_total             4437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5949sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243325
_cod_database_fobs_code          2243325
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              96065
_shelx_res_checksum              82690