8-<i>tert</i>-Butyl-7-(4-chlorophenyl)-10-phenyl-5,6-dihydro-10<i>H</i>-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline
Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o582–o584; doi:10.1107/S0108270107041236

data_2016217
_publ_section_title
8-<i>tert</i>-Butyl-7-(4-chlorophenyl)-10-phenyl-5,6-dihydro-10<i>H</i>-benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline
_journal_coeditor_code           SK3154
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o582
_journal_page_last               o584
_journal_paper_doi               10.1107/S0108270107041236
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H26 Cl N3'
_chemical_formula_moiety         'C30 H26 Cl N3'
_chemical_formula_sum            'C30 H26 Cl N3'
_chemical_formula_weight         463.99
_chemical_name_systematic
;
8-<i>tert</i>-Butyl-7-(4-chlorophenyl)-10-phenyl-5,6-dihydro-10<i>H</i>-
benzo[<i>h</i>]pyrazolo[3,4-<i>b</i>]quinoline
;
_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                93.750(11)
_cell_angle_beta                 91.803(9)
_cell_angle_gamma                101.155(13)
_cell_formula_units_Z            6
_cell_length_a                   13.1170(18)
_cell_length_b                   15.948(3)
_cell_length_c                   17.717(2)
_cell_measurement_reflns_used    16583
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.05
_cell_volume                     3624.7(10)
_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, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR2004 (Burla <i>et al.</i>,  2005) and WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87246
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         16583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0984P)^2^+1.4848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                8207
_reflns_number_total             16583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3154.cif
_cod_data_source_block           I
_cod_database_code               2016217
_cod_database_fobs_code          2016217