4-(4-Fluorophenyl)-6-(3-nitrophenyl)-3,4-dihydropyridin-2(1<i>H</i>)-one
Xiao-Tong Zhu; Shu-Jiang Tu; Acta Crystallographica Section E 63 (2007) o2108–o2110; doi:10.1107/S1600536807013633

data_2213392
_publ_section_title
;
 4-(4-Fluorophenyl)-6-(3-nitrophenyl)-3,4-dihydropyridin-2(1<i>H</i>)-one
;
_journal_coeditor_code           HK2209
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2108
_journal_page_last               o2110
_journal_paper_doi               10.1107/S1600536807013633
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H13 F N2 O3'
_chemical_formula_moiety         'C17 H13 F N2 O3'
_chemical_formula_sum            'C17 H13 F N2 O3'
_chemical_formula_weight         312.29
_chemical_melting_point          232.5(5)
_chemical_name_systematic
;
4-(4-Flurophenyl)-6-(3-nitrophenyl)-3,4-dihydropyridin-2(1H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.789(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.960(3)
_cell_length_b                   8.5633(18)
_cell_length_c                   12.523(3)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.81
_cell_volume                     1453.9(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7954
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0541P)^2^+0.0424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                1475
_reflns_number_total             2977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2209.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '232-233' was changed to '232.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '232-233' was changed to '232.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213392
_cod_database_fobs_code          2213392