A new three-component reaction: Green synthesis of novel isoindolo[2,1-a]quinazoline derivatives as potent inhibitors of TNF-a
K. Siva Kumar; P. Mahesh Kumar; K. Anil Kumar; M. Sreenivasulu; Ahamed A. Jafar; D. Rambabu; G. Rama Krishna; C. Malla Reddy; Ravikumar Kapavarapu; K. Shivakumar; K. Krishna Priya; Kishore V. L. Parsa; Manojit Pal; Chem.Commun. 47 (2011) 5010–; doi:10.1039/c1cc10715a

data_7106306
_publ_section_title
;
 A new three-component reaction: Green synthesis of novel
 isoindolo[2,1-a]quinazoline derivatives as potent inhibitors of TNF-a
;
_journal_name_full               Chem.Commun.
_journal_page_first              5010
_journal_paper_doi               10.1039/c1cc10715a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C22 H17 Cl N2 O3'
_chemical_formula_weight         392.83
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.631(5)
_cell_length_b                   7.5648(12)
_cell_length_c                   22.783(4)
_cell_measurement_reflns_used    1048
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      2.84
_cell_volume                     3728.1(12)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8092
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            TRANSPARANT
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.0015
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         1634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          2.206
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                1098
_reflns_number_total             1634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10715a.txt
_cod_data_source_block           ils_drb_1_148_1_5
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7106306