<i>rac</i>-<i>N</i>-[Hydroxy(4-pyridyl)methyl]picolinamide: a hemiamidal
Altaf, Muhammad; Stoeckli-Evans, Helen; Acta Crystallographica Section E 66 (2010) o1640–; doi:10.1107/S1600536810021756

data_2226586
_publ_section_title
;
 <i>rac</i>-<i>N</i>-[Hydroxy(4-pyridyl)methyl]picolinamide: a
 hemiamidal
;
_journal_coeditor_code           LH5064
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1640
_journal_paper_doi               10.1107/S1600536810021756
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H11 N3 O2'
_chemical_formula_moiety         'C12 H11 N3 O2'
_chemical_formula_sum            'C12 H11 N3 O2'
_chemical_formula_weight         229.24
_chemical_name_systematic
;
<i>rac</i>-<i>N</i>-[Hydroxy(4-pyridyl)methyl]picolinamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.354(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   5.6044(4)
_cell_length_c                   16.3940(19)
_cell_measurement_reflns_used    10944
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      1.81
_cell_volume                     1039.26(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2004)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2004)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2004)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'phi + omega rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0794
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
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_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        1039.26(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226586
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