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_2010905
_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            'C10 H7 N O3'
_chemical_formula_weight         189.17
_chemical_name_common            'quinaldic acid N-oxide'
_chemical_name_systematic
;
 2-carboxyquinoline-N-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.821(3)
_cell_length_b                   16.2406(10)
_cell_length_c                   13.062(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    125
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      3.3
_cell_volume                     810.4(7)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        COLLECT
_computing_molecular_graphics    'ORTEPII (Johnson, 1996)'
_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 .990
_diffrn_measured_fraction_theta_max .990
_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  .0825
_diffrn_reflns_av_sigmaI/netI    .0442
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8148
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    .117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .304
_refine_diff_density_min         -.206
_refine_ls_extinction_coef       .008(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          .0630
_refine_ls_R_factor_gt           .0439
_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^)+(0.0351P)^2^+0.5447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1148
_reflns_number_gt                1449
_reflns_number_total             1829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1129.cif
_cod_data_source_block           II
_cod_original_cell_volume        810.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H7 N1 O3'
_cod_database_code               2010905