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_2311948
_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 +, C9 H9 O5 -'
_chemical_formula_moiety         'C9 H9 O5, C8 H12 N O3 [+ solvent]'
_chemical_formula_sum            'C17 H21 N O8'
_chemical_formula_weight         367.35
_chemical_name_systematic
;
3-Hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium
4-hydroxy-3,5-dimethoxybenzoate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 92.7110(16)
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_cell_length_b                   8.4524(2)
_cell_length_c                   17.9702(5)
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_cell_measurement_temperature    295
_cell_measurement_theta_max      27.
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_cell_volume                     958.47(5)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
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COLLECT (Nonius, 1997)
;
_computing_data_reduction
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DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
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ORTEPIII (Burnett & Johnson, 1996) and
MarvinSketch (ChemAxon, 2010)
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_computing_publication_material
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SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
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SIR97 (Altomare <i>et al.</i>,  1999)
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_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans'
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_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.123
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -0.269
_refine_ls_extinction_coef       0.049(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0972P)^2^+0.1657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                3191
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_reflns_threshold_expression     'I > 2\s(I)'
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