2-Hydroxyimino-<i>N</i>'-[1-(2-pyridyl)ethylidene]propanohydrazide
Moroz, Yurii S.; Konovalova, Irina S.; Iskenderov, Turganbay S.; Pavlova, Svetlana V.; Shishkin, Oleg V.; Acta Crystallographica Section E 65 (2009) o2242–; doi:10.1107/S1600536809033352

data_2223210
_publ_section_title
;
 2-Hydroxyimino-<i>N</i>'-[1-(2-pyridyl)ethylidene]propanohydrazide
;
_journal_coeditor_code           TK2523
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2242
_journal_paper_doi               10.1107/S1600536809033352
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H12 N4 O2'
_chemical_formula_moiety         'C10 H12 N4 O2'
_chemical_formula_sum            'C10 H12 N4 O2'
_chemical_formula_weight         220.24
_chemical_name_systematic
;
2-Hydroxyimino-<i>N</i>'-[1-(2-pyridyl)ethylidene]propanohydrazide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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
_cell_angle_beta                 97.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4498(11)
_cell_length_b                   22.833(7)
_cell_length_c                   10.955(3)
_cell_measurement_reflns_used    5860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      3.6
_cell_volume                     1103.6(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Oxford Diffraction KM-4/Xcalibur diffractometer with a Sapphire3 detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3899
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.6
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis CCD; Oxford Diffraction, 2006)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details nd
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         958
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.046
_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^)+(0.0453P)^2^+0.2337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                793
_reflns_number_total             958
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2523.cif
_cod_data_source_block           I
_cod_original_cell_volume        1103.7(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2223210