Structures of 3-hydroxy-1-(2-methoxyethyl)-2-methyl-4-pyridinone, its hydrochloride and 1-ethyl-3-hydroxy-2-methyl-4-pyridinone hydrochloride hydrate
Xiao, G.; van der Helm, D.; Goerlitz, F. H.; Hider, R. C.; Dobbin, P. S.; Acta Crystallographica Section C 49 (1993) 1646–1649; doi:10.1107/S0108270193001313

data_2001393
_publ_section_title
;
 Structures of 3-hydroxy-1-(2-methoxyethyl)-2-methyl-4-pyridinone, its
 hydrochloride and 1-ethyl-3-hydroxy-2-methyl-4-pyridinone
 hydrochloride hydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1646
_journal_page_last               1649
_journal_paper_doi               10.1107/S0108270193001313
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H14 Cl N O3'
_chemical_formula_weight         219.67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELXS86 (Sheldrick, 1986)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.865(3)
_cell_length_b                   12.174(4)
_cell_length_c                   7.127(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     1029.5(5)
_diffrn_measurement_device       Enraf-NoniusCAD-4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1265
_diffrn_reflns_theta_max         26.5
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.39
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1139
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1139
_reflns_number_total             1265
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            cd1028.cif
_cod_data_source_block           cd1028_structure_2_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1029.5(9)
_cod_original_formula_sum        'C9 H14 Cl1 N1 O3'
_cod_database_code               2001393