4-(4-Fluorophenyl)-3-methyl-1-phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one: sheets built from C—H···N, C—H···O and C—H···π(arene) hydrogen bonds
Cobo, Debora; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section E 62 (2006) o5176–o5178; doi:10.1107/S160053680604205X

data_2210998
_publ_section_title
;4-(4-Fluorophenyl)-3-methyl-1-phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one:
 sheets built from C---H&#x00B7;&#x00B7;&#x00B7;N,
 C---H&#x00B7;&#x00B7;&#x00B7;O and C---H&#x00B7;&#x00B7;&#x00B7;\p(arene)
 hydrogen bonds
;
_journal_coeditor_code           FL2065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5176
_journal_page_last               o5178
_journal_paper_doi               10.1107/S160053680604205X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C26 H16 F N3 O'
_chemical_formula_moiety         'C26 H16 F N3 O'
_chemical_formula_sum            'C26 H16 F N3 O'
_chemical_formula_weight         405.42
_chemical_name_systematic
;
4-(4-fluorophenyl)-3-methyl-1-
phenylindeno[1,2-b]pyrazolo[4,3-e]pyridin-5(1H)-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
_cell_angle_alpha                73.359(2)
_cell_angle_beta                 78.009(2)
_cell_angle_gamma                81.238(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7566(3)
_cell_length_b                   9.9924(2)
_cell_length_c                   11.9100(4)
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.15
_cell_volume                     971.88(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19619
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.059P)^2^+0.2111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3446
_reflns_number_total             4446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2065.cif
_cod_data_source_block           I
_cod_database_code               2210998
_cod_database_fobs_code          2210998