New pharmaceutical salts containing pyridoxine.
Cvetkovski, Aleksandar; Ferretti, Valeria; Bertolasi, Valerio; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1064–1070; doi:10.1107/S2053229617015765

data_2311949
_publ_section_title
;
 New pharmaceutical salts containing pyridoxine.
;
_journal_coeditor_code           KU3209
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1064
_journal_page_last               1070
_journal_paper_doi               10.1107/S2053229617015765
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C8 H12 N O3 +, C10 H11 O5 -, H2 O'
_chemical_formula_moiety         'C8 H12 N O3 +, C10 H11 O5 -, H2 O'
_chemical_formula_sum            'C18 H23 N O8'
_chemical_formula_weight         381.37
_chemical_name_systematic
;
3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium
(<i>E</i>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 98.806(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2440(3)
_cell_length_b                   17.1615(5)
_cell_length_c                   7.2706(2)
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.
_cell_measurement_theta_min      4.
_cell_volume                     893.21(5)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
MarvinSketch (ChemAxon, 2010)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11173
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         4.476
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.177
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1452 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0630P)^2^+0.0278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                3822
_reflns_number_total             4578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3209sup1.cif
_cod_data_source_block           comp2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311949
_shelx_hkl_checksum              25082
_shelx_res_checksum              20126
_shelxl_version_number           2014/6