1-{4-Chloro-2-[2-(2-fluorophenyl)-1,3-dithiolan-2-yl]phenyl}-2-methyl-1<i>H</i>-imidazole-5-carbaldehyde
Fun, Hoong-Kun; Chantrapromma, Suchada; Sumangala, V.; Nagaraja, G. K.; Poojary, Boja; Acta Crystallographica Section E 67 (2011) o496–o497; doi:10.1107/S1600536811002595

data_2229268
_publ_section_title
;
 1-{4-Chloro-2-[2-(2-fluorophenyl)-1,3-dithiolan-2-yl]phenyl}-2-methyl-1<i>H</i>-imidazole-5-carbaldehyde
;
_journal_coeditor_code           WN2418
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o496
_journal_page_last               o497
_journal_paper_doi               10.1107/S1600536811002595
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H16 Cl F N2 O S2'
_chemical_formula_moiety         'C20 H16 Cl F N2 O S2'
_chemical_formula_sum            'C20 H16 Cl F N2 O S2'
_chemical_formula_weight         418.92
_chemical_melting_point_gt       431
_chemical_melting_point_lt       433
_chemical_name_systematic
1-{4-Chloro-2-[2-(2-fluorophenyl)-1,3-dithiolan-2-yl]phenyl}-2-methyl-1<i>H</i>-imidazole-5-carbaldehyde
_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                 116.8070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5654(3)
_cell_length_b                   9.27300(10)
_cell_length_c                   24.7174(4)
_cell_measurement_reflns_used    11058
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.31
_cell_volume                     3797.96(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42050
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.7871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+1.2334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                8238
_reflns_number_total             11058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2418.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229268
_cod_database_fobs_code          2229268