<i>N</i>-{(1<i>Z</i>)-1-[(6-Chloropyridin-3-ylmethyl)(ethyl)amino]-3-(3-chlorophenyl)-2-nitro-5-oxohex-1-enyl}-<i>N</i>-methylacetamide
Sun, Chuan-Wen; Wu, Ying; Wang, Jing; Acta Crystallographica Section E 68 (2012) o3229–; doi:10.1107/S1600536812043358

data_2236411
_publ_section_title
;
 <i>N</i>-{(1<i>Z</i>)-1-[(6-Chloropyridin-3-ylmethyl)(ethyl)amino]-3-(3-chlorophenyl)-2-nitro-5-oxohex-1-enyl}-<i>N</i>-methylacetamide
;
_journal_coeditor_code           JJ2153
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3229
_journal_paper_doi               10.1107/S1600536812043358
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H26 Cl2 N4 O4'
_chemical_formula_moiety         'C23 H26 Cl2 N4 O4'
_chemical_formula_sum            'C23 H26 Cl2 N4 O4'
_chemical_formula_weight         493.38
_chemical_name_systematic
;
<i>N</i>-{(1<i>Z</i>)-1-[(6-Chloropyridin-3-ylmethyl)(ethyl)amino]-3-(3-
chlorophenyl)-2-nitro-5-oxohex-1-enyl}-<i>N</i>-methylacetamide
;
_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           SHELXL-97
_cell_angle_alpha                91.364(3)
_cell_angle_beta                 98.765(2)
_cell_angle_gamma                107.878(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7948(13)
_cell_length_b                   12.649(2)
_cell_length_c                   13.021(2)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.23
_cell_volume                     1204.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7096
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.9426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.9109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                3870
_reflns_number_total             4200
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2153.cif
_cod_data_source_block           I
_cod_original_cell_volume        1204.1(3)
_cod_database_code               2236411
_cod_database_fobs_code          2236411