One-Step Synthesis of Fully Functionalized Pyrazolo[3,4-b]pyridines via Isobenzofuranone Ring Opening.
Charris-Molina, Andrés; Castillo, Juan-Carlos; Macías, Mario; Portilla, Jaime; The Journal of organic chemistry 82 (2017) 12674–12681; doi:10.1021/acs.joc.7b02471

data_4033175
_publ_section_title
;
 One-Step Synthesis of Fully Functionalized Pyrazolo[3,4-b]pyridines via
 Isobenzofuranone Ring Opening.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12674
_journal_page_last               12681
_journal_paper_doi               10.1021/acs.joc.7b02471
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C23 H21 N3 O4'
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;
2017-08-10 # Formatted by publCIF

;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0421
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.019(3)
_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   1.072
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_refine_ls_number_parameters     284
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.4081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3549
_reflns_number_total             5490
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {79f0d474-7aae-4692-afd3-9f915218b7eb}
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'Adding full bibliography for 4033175--4033179.cif.'
_cod_database_code               4033175
_shelx_estimated_absorpt_t_min   0.979
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_shelxl_version_number           2014-3
_shelx_res_checksum              23644
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