Strong intramolecular O—H···O hydrogen bonds in quinaldic acid <i>N</i>-oxide and picolinic acid <i>N</i>-oxide
Steiner, Thomas; Schreurs, Antoine M. M.; Lutz, Martin; Kroon, Jan; Acta Crystallographica Section C 56 (2000) 577–579; doi:10.1107/S0108270100001475

data_2010904
_publ_section_title
;
 Strong intramolecular O---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds in
 quinaldic acid <i>N</i>-oxide and picolinic acid <i>N</i>-oxide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              577
_journal_page_last               579
_journal_paper_doi               10.1107/S0108270100001475
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C6 H5 N O3'
_chemical_formula_weight         139.11
_chemical_name_common            'picolinic acid N-oxide'
_chemical_name_systematic
;
 2-carboxypyridine-N-oxide'
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.610(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8020(11)
_cell_length_b                   6.066(2)
_cell_length_c                   7.8040(13)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    125
_cell_measurement_theta_max      18.7
_cell_measurement_theta_min      4.7
_cell_volume                     297.25(12)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        COLLECT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  .0226
_diffrn_reflns_av_sigmaI/netI    .0173
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2264
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    .127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             144
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .358
_refine_diff_density_min         -.239
_refine_ls_extinction_coef       .07(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          .0405
_refine_ls_R_factor_gt           .0344
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0955
_reflns_number_gt                654
_reflns_number_total             741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C6 H5 N1 O3'
_cod_database_code               2010904
_cod_database_fobs_code          2010904