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_7117325
_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         'C30 H30 Br Cl N2 O3'
_chemical_formula_sum            'C30 H30 Br Cl N2 O3'
_chemical_formula_weight         581.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2015-01-20 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.019(6)
_cell_angle_beta                 102.584(7)
_cell_angle_gamma                105.196(6)
_cell_formula_units_Z            2
_cell_length_a                   7.799(3)
_cell_length_b                   13.077(5)
_cell_length_c                   14.674(6)
_cell_measurement_reflns_used    1920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7153
_cell_measurement_theta_min      2.5359
_cell_volume                     1352.4(9)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8938
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.653
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             600
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0695
_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^)+(0.1195P)^2^+7.3279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                4796
_reflns_number_total             6414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5md00131e2.cif
_cod_data_source_block           22juldm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
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_cell_volume        1352.5(9)
_cod_database_code               7117325