3-Hydroxy-1-(3-imidazolylpropyl)-2-methyl-4-pyridinone dihydrochloride dihydrate
John Burgess; John Fawcett; Simon A. Parsons; Acta Crystallographica Section E 57 (2001) o1016–o1018; doi:10.1107/S1600536801016130

data_2200775
_publ_section_title
;
 3-Hydroxy-1-(3-imidazolylpropyl)-2-methyl-4-pyridinone dihydrochloride
 dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1016
_journal_page_last               o1018
_journal_paper_doi               10.1107/S1600536801016130
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H17 N3 O2 2+, 2Cl 1-, 2H2 O'
_chemical_formula_moiety         'C12 H17 N3 O2 2+, 2Cl 1-, 2H2 O'
_chemical_formula_sum            'C12 H21 Cl2 N3 O4'
_chemical_formula_weight         342.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.950(10)
_cell_angle_beta                 86.430(10)
_cell_angle_gamma                78.090(10)
_cell_formula_units_Z            2
_cell_length_a                   7.324(6)
_cell_length_b                   7.342(9)
_cell_length_c                   15.559(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      5.22
_cell_volume                     800.4(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0686
_diffrn_reflns_av_sigmaI/netI    .1012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4551
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .424
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .12
_refine_diff_density_max         .278
_refine_diff_density_min         -.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          .1506
_refine_ls_R_factor_gt           .0621
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.4761P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1514
_reflns_number_gt                1858
_reflns_number_total             3686
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6055.cif
_cod_data_source_block           I
_cod_database_code               2200775
_cod_database_fobs_code          2200775