(5<i>Z</i>)-4-Amino-2-(4-hydroxyphenyl)-1<i>H</i>-imidazol-5(2<i>H</i>)-one oxime 3-oxide
Xue-Qin Cao; Zhan-Xiong Li; Guo-Qiang Chen; De-Chun Zhang; Acta Crystallographica Section C 63 (2007) o671–o672; doi:10.1107/S0108270107040978

data_2016279
_publ_section_title
;
 (5<i>Z</i>)-4-Amino-2-(4-hydroxyphenyl)-1<i>H</i>-imidazol-5(2<i>H</i>)-one
 oxime 3-oxide
;
_journal_coeditor_code           SF3047
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o671
_journal_page_last               o672
_journal_paper_doi               10.1107/S0108270107040978
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H10 N4 O3'
_chemical_formula_moiety         'C9 H10 N4 O3'
_chemical_formula_sum            'C9 H10 N4 O3'
_chemical_formula_weight         222.21
_chemical_name_systematic
;
(4Z)-4-Amino-2-(4-hydroxyphenyl)-1H-imidazol-5(2H)-one oxime 3-oxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                85.036(18)
_cell_angle_beta                 75.039(15)
_cell_angle_gamma                66.596(11)
_cell_formula_units_Z            2
_cell_length_a                   6.6739(11)
_cell_length_b                   7.5697(16)
_cell_length_c                   10.899(2)
_cell_measurement_reflns_used    1606
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.4
_cell_volume                     488.10(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and XP (Siemens, 1990)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4751
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0441P)^2^+0.2338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1469
_reflns_number_total             1768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3047.cif
_cod_data_source_block           I
_cod_original_cell_volume        488.09(17)
_cod_database_code               2016279
_cod_database_fobs_code          2016279