(<i>Z</i>)-Ethyl 2-hydroxyimino-2-(4-nitrobenzyl)ethanoate
Caracelli, Ignez; Trindade, Antonio C.; Moran, Paulo J. S.; Hinoue, Luciana; Zukerman-Schpector, Julio; Tiekink, Edward R. T.; Acta Crystallographica Section E 66 (2010) o137–; doi:10.1107/S1600536809052386

data_2224667
_publ_section_title
;
 (<i>Z</i>)-Ethyl 2-hydroxyimino-2-(4-nitrobenzyl)ethanoate
;
_journal_coeditor_code           HG2614
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o137
_journal_paper_doi               10.1107/S1600536809052386
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H10 N2 O6'
_chemical_formula_moiety         'C11 H10 N2 O6'
_chemical_formula_sum            'C11 H10 N2 O6'
_chemical_formula_weight         266.21
_chemical_name_systematic
;
(<i>Z</i>)-Ethyl 2-hydroxyimino-2-(4-nitrobenzyl)ethanoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 106.100(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2347(7)
_cell_length_b                   12.0698(6)
_cell_length_c                   8.9698(4)
_cell_measurement_reflns_used    4194
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      1.0
_cell_measurement_theta_min      27.5
_cell_volume                     2416.82(18)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'WinGX (Farrugia, 1999), PARST (Nardelli, 1995) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8147
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+1.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.111
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                2004
_reflns_number_total             2752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2614.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224667
_cod_database_fobs_code          2224667