A new route to indoles via in situ desilylation–Sonogashira strategy: identification of novel small molecules as potential anti-tuberculosis agents
Nakhi, Ali; Prasad, Bagineni; Reddy, Uppender; Rao, Raja Mohan; Sandra, Sandhya; Kapavarapu, Ravikumar; Rambabu, D.; Rama Krishna, G.; Reddy, C. Malla; Ravada, Kishore; Misra, Parimal; Iqbal, Javed; Pal, Manojit; MedChemComm 2 (2011) 1006–; doi:10.1039/c1md00148e

data_7112728
_publ_section_title
;
 A new route to indoles via in situ desilylation--Sonogashira strategy:
 identification of novel small molecules as potential anti-tuberculosis
 agents
;
_journal_issue                   10
_journal_name_full               MedChemComm
_journal_page_first              1006
_journal_paper_doi               10.1039/c1md00148e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C25 H24 N2 O5 S2'
_chemical_formula_sum            'C25 H24 N2 O5 S2'
_chemical_formula_weight         496.58
_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                98.590(4)
_cell_angle_beta                 91.371(4)
_cell_angle_gamma                108.406(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2712(4)
_cell_length_b                   12.0103(6)
_cell_length_c                   13.3107(6)
_cell_measurement_reflns_used    5109
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9329
_cell_measurement_theta_min      2.9220
_cell_volume                     1237.00(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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  'Xcalibur, Eos, Gemini'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8168
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_correction_T_min  0.9417
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0451P)^2^+0.6516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                3536
_reflns_number_total             4219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1md00148e.txt
_cod_data_source_block           tri
_cod_original_cell_volume        1237.00(10)
_cod_original_sg_symbol_H-M      'P - 1'
_cod_database_code               7112728