(2<i>Z</i>)-2-Fluoro-<i>N</i>-{4-[5-(4-fluorophenyl)-2-methylsulfanyl-1<i>H</i>-imidazol-4-yl]-2-pyridyl}-3-phenylacrylamide
Selig, Roland; Schollmeyer, Dieter; Stegmiller, Thomas; Albrecht, Wolfgang; Laufer, Stefan; Acta Crystallographica Section E 65 (2009) o3284–; doi:10.1107/S1600536809051010

data_2224314
_publ_section_title
(2<i>Z</i>)-2-Fluoro-<i>N</i>-{4-[5-(4-fluorophenyl)-2-methylsulfanyl-1<i>H</i>-imidazol-4-yl]-2-pyridyl}-3-phenylacrylamide
_journal_coeditor_code           IM2165
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3284
_journal_paper_doi               10.1107/S1600536809051010
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H18 F2 N4 O S'
_chemical_formula_moiety         'C24 H18 F2 N4 O S'
_chemical_formula_sum            'C24 H18 F2 N4 O S'
_chemical_formula_weight         448.48
_chemical_name_systematic
;(2<i>Z</i>)-2-Fluoro-<i>N</i>-{4-[5-(4-fluorophenyl)-2-methylsulfanyl-
1<i>H</i>-imidazol-4-yl]-2-pyridyl}-3-phenylacrylamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.456(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6370(10)
_cell_length_b                   7.8413(5)
_cell_length_c                   26.256(2)
_cell_measurement_reflns_used    6588
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.4
_cell_volume                     4241.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38383
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0647P)^2^+0.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                5719
_reflns_number_total             10251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2165.cif
_cod_data_source_block           I
_cod_original_cell_volume        4241.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224314
_cod_database_fobs_code          2224314