Identification and development of pyrazolo[4,3-c]pyridine carboxamides as Mycobacterium tuberculosis pantothenate synthetase inhibitors
Amaroju, Suresh; Kalaga, Mahalakshmi Naidu; Srinivasarao, Singireddi; Napiórkowska, Agnieszka; Augustynowicz-Kopeć, Ewa; Murugesan, Sankaranarayanan; Chander, Subhash; Krishnan, Rangan; Chandra Sekhar, Kondapalli Venkata Gowri; New J. Chem. 41 (2017) 347–; doi:10.1039/C6NJ02671K

data_7055864
_publ_section_title
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 Identification and development of pyrazolo[4,3-c]pyridine carboxamides as
 Mycobacterium tuberculosis pantothenate synthetase inhibitors
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              347
_journal_paper_doi               10.1039/C6NJ02671K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C29 H28 Br N7 O2'
_chemical_formula_sum            'C29 H28 Br N7 O2'
_chemical_formula_weight         586.49
_chemical_name_systematic
1-((1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl)methyl)-N-3-diphenyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2016-08-22 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.268(2)
_cell_angle_beta                 101.916(2)
_cell_angle_gamma                95.003(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8845(3)
_cell_length_b                   11.9643(4)
_cell_length_c                   14.9423(4)
_cell_measurement_reflns_used    13306
_cell_measurement_temperature    93
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      5.14
_cell_volume                     1334.95(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19673
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         4.874
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             604.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_refine_diff_density_max         1.890
_refine_diff_density_min         -0.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6164
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0083Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                5619
_reflns_number_total             6164
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6nj02671k2.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '-180' was changed to '93.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055864.cif.
;
_cod_database_code               7055864