Crystal structure of 2-amino-4-methylpyridin-1-ium (2<i>R</i>,3<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
Jovita, J. V.; Sathya, S.; Usha, G.; Vasanthi, R.; Ramanand, A.; Acta Crystallographica Section E 70 (2014) o1036–o1037; doi:10.1107/S160053681401842X

data_2239928
_publ_section_title
;
 Crystal structure of 2-amino-4-methylpyridin-1-ium
 (2<i>R</i>,3<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1036
_journal_page_last               o1037
_journal_paper_doi               10.1107/S160053681401842X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H9 N2 +, C4 H5 O6 -, H2 O'
_chemical_formula_moiety         'C6 H9 N2, C4 H5 O6, H2 O'
_chemical_formula_sum            'C10 H16 N2 O7'
_chemical_formula_weight         276.25
_chemical_name_systematic
;
2-Amino-4-methylpyridin-1-ium
(2<i>R</i>,3<i>R</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.528(5)
_cell_angle_beta                 104.792(7)
_cell_angle_gamma                91.701(7)
_cell_formula_units_Z            2
_cell_length_a                   7.176(3)
_cell_length_b                   9.9359(18)
_cell_length_c                   10.716(2)
_cell_measurement_reflns_used    8251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.61
_cell_measurement_theta_min      2.25
_cell_volume                     645.3(3)
_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)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10211
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.1123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4769
_reflns_number_total             4999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2748sup1.cif
_cod_data_source_block           I
_cod_database_code               2239928
_cod_database_fobs_code          2239928