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_2001394
_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            'C8 H14 Cl N O3'
_chemical_formula_weight         207.656
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXS86 (Sheldrick, 1986)'
_cell_angle_alpha                90
_cell_angle_beta                 98.473(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6361(4)
_cell_length_b                   17.1150(10)
_cell_length_c                   9.1024(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      19
_cell_volume                     1022.54(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2096
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.30
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1920
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.14
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1920
_reflns_number_total             2096
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            cd1028.cif
_cod_data_source_block           cd1028_structure_3_of_3
_cod_depositor_comments
;

  Commenting out extra symmetry operators -- the updated operator list
  is consistent with the spacegroup symbol, and yields reasonable
  packing and correct summary formulae.

  Saulius Gra\<zulis
  2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0001F~o~^2^]'
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) +
0.0001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1022.50(10)
_cod_original_formula_sum        'C8 H14 Cl1 N1 O3'
_cod_database_code               2001394