6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)-1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one
Sun, Chuan-Wen; Wang, Jing; Wu, Ying; Acta Crystallographica Section E 68 (2012) o753–; doi:10.1107/S1600536812005776

data_2233907
_publ_section_title
;
 6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)-1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one
;
_journal_coeditor_code           JJ2119
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o753
_journal_paper_doi               10.1107/S1600536812005776
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H20 Cl F N4 O3'
_chemical_formula_moiety         'C20 H20 Cl F N4 O3'
_chemical_formula_sum            'C20 H20 Cl F N4 O3'
_chemical_formula_weight         418.85
_chemical_name_systematic
;
6-[(2-Chloropyridin-5-ylmethyl)(ethyl)azanyl]-4-(2-fluorophenyl)-
1-methyl-5-nitro-1,2,3,4-tetrahydropyridin-2-one
;
_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                94.981(6)
_cell_angle_beta                 91.302(7)
_cell_angle_gamma                100.593(7)
_cell_formula_units_Z            2
_cell_length_a                   6.750(2)
_cell_length_b                   8.262(3)
_cell_length_c                   17.853(6)
_cell_measurement_reflns_used    906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.87
_cell_measurement_theta_min      2.29
_cell_volume                     974.2(6)
_computing_cell_refinement       '<i>SMART</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0696
_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^)+(0.0497P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1943
_reflns_number_total             3391
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2119.cif
_cod_data_source_block           I
_cod_database_code               2233907
_cod_database_fobs_code          2233907