A π-stacked chain of hydrogen-bonded dimers in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one and a π-stacked sheet of hydrogen-bonded chains in 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-(4-methoxyphenyl)indeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one
Portilla, Jaime; Lizarazo, Carolina; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 67 (2011) o479–o483; doi:10.1107/S0108270111045082

data_2018318
_publ_section_title
;
 A \p-stacked chain of hydrogen-bonded dimers in
 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one
 and a \p-stacked sheet of hydrogen-bonded chains in
 3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-(4-methoxyphenyl)indeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-one
;
_journal_coeditor_code           FG3236
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o479
_journal_page_last               o483
_journal_paper_doi               10.1107/S0108270111045082
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C29 H22 Cl N3 O'
_chemical_formula_moiety         'C29 H22 Cl N3 O'
_chemical_formula_sum            'C29 H22 Cl N3 O'
_chemical_formula_weight         463.95
_chemical_name_systematic
;
3-<i>tert</i>-butyl-1-(4-chlorophenyl)-4-
phenylindeno[1,2-<i>b</i>]pyrazolo[4,3-<i>e</i>]pyridin-5(1<i>H</i>)-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                102.755(7)
_cell_angle_beta                 90.013(8)
_cell_angle_gamma                108.268(7)
_cell_formula_units_Z            2
_cell_length_a                   8.1014(5)
_cell_length_b                   11.3554(10)
_cell_length_c                   13.5762(11)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.97
_cell_volume                     1153.47(17)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29371
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.6438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                4065
_reflns_number_total             5310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3236.cif
_cod_data_source_block           I
_cod_original_cell_volume        1153.47(16)
_cod_database_code               2018318
_cod_database_fobs_code          2018318