Resonance-Assisted Hydrogen Bonds Between Oxime and Carboxyl Groups. II. The Tetrameric Structure of Pyruvic Acid Oxime
Maurin, J. K.; Acta Crystallographica Section C 51 (1995) 2111–2113; doi:10.1107/S0108270195005932

data_2003966
_publ_contact_author
;
Dr J. K. Maurin
Institue of Atomic Energy
X-ray Research Group
05-400 Otwock-Swierk
Poland
;
_publ_section_title
;
 Resonance-Assisted Hydrogen Bonds Between Oxime and Carboxyl Groups.
 II. The Tetrameric Structure of Pyruvic Acid Oxime
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2111
_journal_page_last               2113
_journal_paper_doi               10.1107/S0108270195005932
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_sum            'C3 H5 N O3'
_chemical_formula_weight         103.08
_chemical_name_common
;
pyruvic acid oxime
;
_chemical_name_systematic
;
2-hydroxyiminopropanoic acid
;
_chemical_temperature_decomposition 453.5(5)
_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
_cell_angle_alpha                70.86(4)
_cell_angle_beta                 88.56(4)
_cell_angle_gamma                82.11(5)
_cell_formula_units_Z            8
_cell_length_a                   8.313(5)
_cell_length_b                   9.717(5)
_cell_length_c                   12.151(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      16
_cell_volume                     918.3(8)
_computing_cell_refinement       'Kuma Diffraction'
_computing_data_collection       'Kuma Diffraction (1987)'
_computing_data_reduction        'Kuma Diffraction'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Kuma KM-4 \k axis four-circle diffractometer
;
_diffrn_measurement_method
;
profile data from \w/\q scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2863
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour
;
colourless
;
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description
;
columnar
;
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.231
_refine_ls_extinction_coef       0.0056(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0741P)^2^ + 0.1438P] where
P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1139
_refine_ls_wR_factor_obs         0.1038
_reflns_number_observed          1875
_reflns_number_total             2654
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1262.cif
_cod_data_source_block           m11a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '453-454 K, decomposition'. The value was changed to '453.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2003966