5-Fluoro-<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]-3-phenyl-1<i>H</i>-indole-2-carbohydrazide
Akkurt, Mehmet; Çelik, Ísmail; Cihan, Gökçe; Çapan, Gültaze; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o830–; doi:10.1107/S1600536810009098

data_2225491
_publ_section_title
;
 5-Fluoro-<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]-3-phenyl-1<i>H</i>-indole-2-carbohydrazide
;
_journal_coeditor_code           CV2701
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o830
_journal_paper_doi               10.1107/S1600536810009098
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H18 F N3 O2'
_chemical_formula_moiety         'C23 H18 F N3 O2'
_chemical_formula_sum            'C23 H18 F N3 O2'
_chemical_formula_weight         387.40
_chemical_name_systematic
;
5-Fluoro-<i>N</i>'-[(<i>E</i>)-4-methoxybenzylidene]-3-phenyl-
1<i>H</i>-indole-2-carbohydrazide
;
_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
_cell_angle_beta                 127.686(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5709(11)
_cell_length_b                   5.1546(2)
_cell_length_c                   24.3584(14)
_cell_measurement_reflns_used    8633
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      1.81
_cell_volume                     1944.62(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23274
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.125
_refine_ls_extinction_coef       0.0123(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0532P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2900
_reflns_number_total             4053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2701.cif
_cod_data_source_block           I
_cod_original_cell_volume        1944.63(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225491
_cod_database_fobs_code          2225491