11-(4-Chlorophenyl)-10-methyl-8-phenyl-6,8-dihydro-5<i>H</i>-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinoline
Serrano, Hugo; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section E 61 (2005) o1058–o1060; doi:10.1107/S160053680500797X

data_2205549
_publ_section_title
11-(4-Chlorophenyl)-10-methyl-8-phenyl-6,8-dihydro-5<i>H</i>-benzo[<i>f</i>]pyrazolo[3,4-<i>b</i>]quinoline
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1058
_journal_page_last               o1060
_journal_paper_doi               10.1107/S160053680500797X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H20 Cl N3'
_chemical_formula_moiety         'C27 H20 Cl N3'
_chemical_formula_sum            'C27 H20 Cl N3'
_chemical_formula_weight         421.91
_chemical_name_systematic
;
11-(4-chlorophenyl)-10-methyl-8-phenyl-6,8-dihydro-5H-
benzo[f]pyrazolo[3,4-b]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                107.3380(13)
_cell_angle_beta                 103.6230(17)
_cell_angle_gamma                101.4230(18)
_cell_formula_units_Z            2
_cell_length_a                   7.12700(10)
_cell_length_b                   12.6300(4)
_cell_length_c                   13.2847(4)
_cell_measurement_reflns_used    4871
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.00
_cell_volume                     1061.98(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 SHELXL97 (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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker--Nonius 95mm CCD camera on \k goniostat'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR91 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21625
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0412
_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^)+(0.054P)^2^+0.2795P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3853
_reflns_number_total             4871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6385.cif
_cod_data_source_block           I
_cod_database_code               2205549