7-Hydroxy-1-methoxy-6-methyl-1,3-dihydrofuro[3,4-<i>c</i>]pyridinium chloride monohydrate
Andreas Decken; Richard J. Burford; Daniel G. Beach; Stephen A. Westcott; Acta Crystallographica Section E 62 (2006) o5263–o5264; doi:10.1107/S160053680604387X

data_2211012
_publ_section_title
;
 7-Hydroxy-1-methoxy-6-methyl-1,3-dihydrofuro[3,4-<i>c</i>]pyridinium
 chloride monohydrate
;
_journal_coeditor_code           GK2029
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5263
_journal_page_last               o5264
_journal_paper_doi               10.1107/S160053680604387X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H12 N O3 + , H2 O, Cl -'
_chemical_formula_moiety         'C9 H12 N O3 + , H2 O, Cl -'
_chemical_formula_sum            'C9 H14 Cl N O4'
_chemical_formula_weight         235.66
_chemical_name_systematic
;
1,3-Dihydro-1-methoxy-6-methylfuro[3,4-c]pyridinium-7-ol chloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.959(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1838(5)
_cell_length_b                   17.608(2)
_cell_length_c                   15.181(2)
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.31
_cell_volume                     1114.2(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART1000/P4'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997b)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0523P)^2^+0.2706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2246
_reflns_number_total             2507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211012
_cod_database_fobs_code          2211012