SnCl2-catalyzed synthesis of dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline and dihydroindeno[2,1-b]pyrazolo[4,3-e]pyridine with high fluorescence and their photophysical properties
Manickam, Saravanakumar; Balijapalli, Umamahesh; Sathiyanarayanan, Kulathu Iyer; New Journal of Chemistry 42 (2018) 860–; doi:10.1039/C7NJ03654J

data_7056766
_publ_section_title
;
 SnCl2-catalyzed synthesis of dihydro-5H-benzo[f]pyrazolo[3,4-b]quinoline
 and dihydroindeno[2,1-b]pyrazolo[4,3-e]pyridine with high fluorescence
 and their photophysical properties
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              860
_journal_paper_doi               10.1039/C7NJ03654J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C30 H24 N2'
_chemical_formula_weight         412.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.1618(6)
_cell_length_b                   12.4595(4)
_cell_length_c                   20.2872(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4499.5(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.893
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.772
_diffrn_reflns_theta_min         1.995
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1744
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0720
_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^)+(0.1282P)^2^+3.3423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3387
_reflns_number_total             5742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03654j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2018-03-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7056766--7056767.cif.
;
_cod_original_formula_sum        'C60 H48 N4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     825.02
_cod_database_code               7056766
_shelxl_version_number           2014/6
_shelx_res_checksum              53053