(4-Chlorobenzoyl)(4-chlorophenyl)amino 3-(2-nitrophenyl)propanoate
Ding, Yi-lan; Shao, Chang-jiang; Acta Crystallographica Section E 69 (2013) o561–; doi:10.1107/S1600536813007174

data_2237666
_publ_section_title
;
 (4-Chlorobenzoyl)(4-chlorophenyl)amino 3-(2-nitrophenyl)propanoate
;
_journal_coeditor_code           LH5593
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o561
_journal_paper_doi               10.1107/S1600536813007174
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C22 H16 Cl2 N2 O5'
_chemical_formula_moiety         'C22 H16 Cl2 N2 O5'
_chemical_formula_sum            'C22 H16 Cl2 N2 O5'
_chemical_formula_weight         459.27
_chemical_name_systematic
;
(4-Chlorobenzoyl)(4-chlorophenyl)amino 3-(2-nitrophenyl)propanoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.933(5)
_cell_angle_beta                 76.959(5)
_cell_angle_gamma                82.114(4)
_cell_formula_units_Z            2
_cell_length_a                   6.1710(3)
_cell_length_b                   12.8881(7)
_cell_length_c                   13.3490(8)
_cell_measurement_reflns_used    2661
_cell_measurement_temperature    294.1(4)
_cell_measurement_theta_max      28.4442
_cell_measurement_theta_min      3.1280
_cell_volume                     1024.03(10)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      294.1(4)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero) Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7506
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0388P)^2^+0.2287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3269
_reflns_number_total             4578
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5593.cif
_cod_data_source_block           I
_cod_database_code               2237666
_cod_database_fobs_code          2237666