Crystal structure of <i>N</i>-hydroxypicolinamide monohydrate
Safyanova, Inna S.; Ohui, Kateryna A.; Omelchenko, Irina V.; Acta Crystallographica Section E 72 (2016) 117–119; doi:10.1107/S2056989015024706

data_2241457
_publ_section_title
;
 Crystal structure of <i>N</i>-hydroxypicolinamide monohydrate
;
_journal_coeditor_code           GK2650
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              117
_journal_page_last               119
_journal_paper_doi               10.1107/S2056989015024706
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H6 N2 O2, H2 O'
_chemical_formula_moiety         'C6 H6 N2 O2, H2 O'
_chemical_formula_sum            'C6 H8 N2 O3'
_chemical_formula_weight         156.14
_chemical_melting_point          393
_chemical_name_common
;
<i>N</i>-Hydroxypicolinamide monohydrate
;
_chemical_name_systematic
;
<i>N</i>-Hydroxypyridine-2-carboxamide monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.570(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7471(13)
_cell_length_b                   3.8129(4)
_cell_length_c                   20.4813(17)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.9930
_cell_measurement_theta_min      4.0460
_cell_volume                     1439.2(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
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CrysAlis PRO (Agilent, 2013)
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_computing_data_reduction
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CrysAlis PRO (Agilent, 2013)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0372
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1425
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_reflns_threshold_expression     >2sigma(I)
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_shelx_hkl_checksum              79380
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