3-[(2,4-Dinitrophenyl)hydrazono]butan-2-one oxime
Hanife Saraçoĝlu; Ceyda Davran; Serkan Soylu; Ömer Andaç; Hümeyra Batı; Nezihe Çalışkan; Acta Crystallographica Section E 60 (2004) o1307–o1309; doi:10.1107/S1600536804015235

data_2204078
_publ_section_title
;
 3-[(2,4-Dinitrophenyl)hydrazono]butan-2-one oxime
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1307
_journal_page_last               o1309
_journal_paper_doi               10.1107/S1600536804015235
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H11 N5 O5'
_chemical_formula_moiety         'C10 H11 N5 O5'
_chemical_formula_sum            'C10 H11 N5 O5'
_chemical_formula_weight         281.24
_chemical_name_systematic
;
3-[(2,4-Dinitrophenyl)hydrazono]butan-2-one oxime
;
_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                90.000
_cell_angle_beta                 110.950(12)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.1400(16)
_cell_length_b                   12.3079(19)
_cell_length_c                   10.6624(18)
_cell_measurement_reflns_used    8500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.04
_cell_volume                     1242.7(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0738P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                1207
_reflns_number_total             2180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6016.cif
_cod_data_source_block           I
_cod_original_cell_volume        1242.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204078
_cod_database_fobs_code          2204078