<i>N</i>-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-4-nitro-<i>N</i>-(2-pyridyl)benzamide
Lu, Chunxiong; Jiang, Quanfu; Acta Crystallographica Section E 66 (2010) o2697–; doi:10.1107/S1600536810038080

data_2227440
_publ_section_title
;
 <i>N</i>-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-4-nitro-<i>N</i>-(2-pyridyl)benzamide
;
_journal_coeditor_code           FK2025
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2697
_journal_paper_doi               10.1107/S1600536810038080
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H27 N5 O4'
_chemical_formula_moiety         'C25 H27 N5 O4'
_chemical_formula_sum            'C25 H27 N5 O4'
_chemical_formula_weight         461.52
_chemical_name_systematic
;
<i>N</i>-{2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}-4-nitro-
<i>N</i>-(2-pyridyl)benzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.505(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.480(2)
_cell_length_b                   15.512(3)
_cell_length_c                   13.235(2)
_cell_measurement_reflns_used    6374
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.09
_cell_volume                     2235.0(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_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      103(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku SPIDER'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17307
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          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^)+(0.0465P)^2^+0.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                4318
_reflns_number_total             5066
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2025.cif
_cod_data_source_block           I
_cod_original_cell_volume        2234.9(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227440
_cod_database_fobs_code          2227440