1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate
Prabu, P.; Thiruvalluvar, A.; Ramachandra Raja, C.; IUCrData 3 (2018) x171848–; doi:10.1107/S241431461701848X

data_1548678
_publ_section_title
;
 1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate
;
_journal_coeditor_code           TK4043
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x171848
_journal_paper_doi               10.1107/S241431461701848X
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C4 H10 N O3 +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C4 H10 N O3 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C11 H19 N O7 S'
_chemical_formula_weight         309.33
_chemical_melting_point          356
_chemical_name_systematic
;
1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate
;
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.161(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0762(4)
_cell_length_b                   6.2486(4)
_cell_length_c                   14.5096(10)
_cell_measurement_reflns_used    3667
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.80
_cell_volume                     731.71(8)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b), PLATON (Spek, 2009), and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.891
_diffrn_reflns_theta_min         2.524
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1035 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.1196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2705
_reflns_number_total             3347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4043sup1.cif
_cod_data_source_block           I
_cod_database_code               1548678
_cod_database_fobs_code          1548678
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              69830
_shelx_res_checksum              11537