Efficient and direct synthesis of poly-substituted indeno[1,2-b]quinolines assisted by p-toluene sulfonic acid using high-temperature water and microwave heating via one-pot, three-component reaction.
Tu, Shu-Jiang; Jiang, Bo; Zhang, Jun-Yong; Jia, Run-Hong; Zhang, Yan; Yao, Chang-Sheng; Organic & biomolecular chemistry 4 (2006) 3980–3985; doi:10.1039/b611462h

data_7151324
_publ_section_title
;
 Efficient and direct synthesis of poly-substituted
 indeno[1,2-b]quinolines assisted by p-toluene sulfonic acid using
 high-temperature water and microwave heating via one-pot,
 three-component reaction.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3980
_journal_page_last               3985
_journal_paper_doi               10.1039/b611462h
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C59 H53 N3 O5 S2'
_chemical_formula_sum            'C59 H53 N3 O5 S2'
_chemical_formula_weight         948.16
_chemical_melting_point          504.0(10)
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.041(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.081(2)
_cell_length_b                   9.4381(14)
_cell_length_c                   35.102(6)
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.669
_cell_measurement_theta_min      2.235
_cell_volume                     4993.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            25441
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.9344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8790
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+3.9023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                3935
_reflns_number_total             8790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611462h.txt
_cod_data_source_block           060319e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '503-505' was changed to '504.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4992.9(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7151324