Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207
Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.; Med. Chem. Commun. 6 (2015) 1554–; doi:10.1039/C5MD00131E

data_7117324
_publ_section_title
;
 Synthesis and anti-tubercular activity of conformationally-constrained
 and bisquinoline analogs of TMC207
;
_journal_issue                   8
_journal_name_full               'Med. Chem. Commun.'
_journal_page_first              1554
_journal_paper_doi               10.1039/C5MD00131E
_journal_volume                  6
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C29 H29 Br N2 O3'
_chemical_formula_sum            'C29 H29 Br N2 O3'
_chemical_formula_weight         533.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_update_record
;
2015-01-20 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.837(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.747(3)
_cell_length_b                   10.565(4)
_cell_length_c                   23.940(6)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3138
_cell_measurement_theta_min      2.1780
_cell_volume                     2523.2(14)
_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  'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.783
_diffrn_measured_fraction_theta_max 0.783
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16158
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         30.75
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.663
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1104
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+3.0929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.2093
_reflns_number_gt                4218
_reflns_number_total             6176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5md00131e2.cif
_cod_data_source_block           24maydm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7117323--7117326.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7117324