Electrophile induced branching cascade: a powerful approach to access various molecular scaffolds and their exploration as novel anti-mycobacterial agents
Nitin T. Patil; Ashok Konala; Sudha Sravanti; Ashita Singh; Ramesh Ummanni; Balasubramanian Sridhar; Chem.Commun. 49 (2013) 10109–; doi:10.1039/c3cc45289a

data_7109917
_publ_section_title
;
 Electrophile induced branching cascade: a powerful approach to access
 various molecular scaffolds and their exploration as novel
 anti-mycobacterial agents
;
_journal_name_full               Chem.Commun.
_journal_page_first              10109
_journal_paper_doi               10.1039/c3cc45289a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '2(C29 H22 I N3 O), C4 H8 O2 '
_chemical_formula_sum            'C31 H26 I N3 O2'
_chemical_formula_weight         599.45
_chemical_name_systematic
;
13-iodo-8-methyl-phenyl-5-(phenylamino)-4bH-isoquinolino[2,1-a]quinazolin-6(5H)
-one ethyl acetate solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.968(6)
_cell_angle_beta                 71.429(6)
_cell_angle_gamma                88.226(6)
_cell_formula_units_Z            4
_cell_length_a                   13.303(4)
_cell_length_b                   14.085(5)
_cell_length_c                   15.615(5)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.14
_cell_measurement_theta_min      2.15
_cell_volume                     2720.8(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scan'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26527
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5296
_reflns_number_total             9566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc45289a.txt
_cod_data_source_block           ao54m
_cod_database_code               7109917