Axial chirality of 4-arylpyrazolo[3,4-b]pyridines. Conformational analysis and absolute configuration.
Gunasekaran, Pethaiah; Perumal, Subbu; Menéndez, J Carlos; Mancinelli, Michele; Ranieri, Silvia; Mazzanti, Andrea; The Journal of organic chemistry 79 (2014) 11039–11050; doi:10.1021/jo502047n

data_4030146
_publ_contact_author
;
Prof. Dr. Andrea Mazzanti
University of Bologna
Department of Industrial Chemistry "Toso Montanari"
Viale Risorgimento 4
40136 Bologna
Italy
;
_publ_section_title
;
 Axial chirality of 4-arylpyrazolo[3,4-b]pyridines. Conformational
 analysis and absolute configuration.
;
_journal_issue                   22
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11039
_journal_page_last               11050
_journal_paper_doi               10.1021/jo502047n
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C29 H22 F3 N3 O'
_chemical_formula_weight         485.50
_chemical_name_common            'compound 3'
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_audit_update_record             01/02/2014
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_cell_angle_gamma                107.300(4)
_cell_formula_units_Z            2
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_cell_length_b                   10.157(4)
_cell_length_c                   14.308(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1181.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10404
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.100
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_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.217
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1012
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                2632
_reflns_number_total             4589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502047n_si_002.cif
_cod_data_source_block           bdn2
_cod_depositor_comments
'Adding full bibliography for 4030145--4030146.cif.'
_cod_original_cell_volume        1181.5(7)
_cod_database_code               4030146