<i>N</i>-(4-chlorobenzoyl)-<i>N</i>-(2-chlorophenyl)-<i>O</i>-[2-(2-nitrophenyl)acetyl]hydroxylamine
Ma, Jing; Ma, Yi; He, Dian; Acta Crystallographica Section E 68 (2012) o3067–; doi:10.1107/S1600536812040883

data_2236460
_publ_section_title
;
 <i>N</i>-(4-chlorobenzoyl)-<i>N</i>-(2-chlorophenyl)-<i>O</i>-[2-(2-nitrophenyl)acetyl]hydroxylamine
;
_journal_coeditor_code           LH5536
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3067
_journal_paper_doi               10.1107/S1600536812040883
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H14 Cl2 N2 O5'
_chemical_formula_moiety         'C21 H14 Cl2 N2 O5'
_chemical_formula_sum            'C21 H14 Cl2 N2 O5'
_chemical_formula_weight         445.24
_chemical_name_systematic
;
<i>N</i>-(4-chlorobenzoyl)-<i>N</i>-(2-chlorophenyl)-<i>O</i>-[2-(2-
nitrophenyl)acetyl]hydroxylamine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.150(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.366(14)
_cell_length_b                   6.789(8)
_cell_length_c                   12.579(14)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      2.69
_cell_volume                     1019(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5091
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.160
_refine_ls_abs_structure_details 'Flack (1983), 1624 Friedel pairs'
_refine_ls_abs_structure_Flack   0.40(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0117P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                1821
_reflns_number_total             3669
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5536.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2236460
_cod_database_fobs_code          2236460