2<i>H</i>-Indazole Tautomers Stabilized by Intra- and Intermolecular Hydrogen Bonds.
Sigalov, Mark V.; Afonin, Andrey V.; Sterkhova, Irina V.; Shainyan, Bagrat A.; The Journal of organic chemistry 84 (2019) 9075–9086; doi:10.1021/acs.joc.9b01021

data_4034193
_publ_section_title
;
 2<i>H</i>-Indazole Tautomers Stabilized by Intra- and Intermolecular
 Hydrogen Bonds.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9075
_journal_page_last               9086
_journal_paper_doi               10.1021/acs.joc.9b01021
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C17 H10 N2 O2'
_chemical_formula_weight         274.27
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_b                   5.4363(16)
_cell_length_c                   17.013(5)
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_cell_measurement_temperature    100(2)
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
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_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.144
_diffrn_reflns_theta_min         2.436
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7407
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.500
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_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3602
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0490P)^2^+0.5197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2274
_reflns_number_total             3602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01021_si_001.cif
_cod_data_source_block           mo_sig9_0m
_cod_original_cell_volume        1226.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4034193
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2013-3
_shelx_res_checksum              48603
_shelx_hkl_checksum              69228