Pyrazoles: 'one-pot' synthesis from arenes and carboxylic acids.
Kim, Jung Keun; Gong, Ming; Shokova, Elvira A.; Tafeenko, Viktor A.; Kovaleva, Olga V.; Wu, Yangjie; Kovalev, Vladimir V.; Organic & biomolecular chemistry 18 (2020) 5625–5638; doi:10.1039/d0ob01228a

data_7157563
_publ_section_title
;
 Pyrazoles: 'one-pot' synthesis from arenes and carboxylic acids.
;
_journal_issue                   29
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5625
_journal_page_last               5638
_journal_paper_doi               10.1039/d0ob01228a
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety
'(2(c33 h30 cl2 f2 n2 o2); 2(c2 h5 o h); (h2 o))'
_chemical_formula_sum            'C70 H74 Cl4 F4 N4 O5'
_chemical_formula_weight         1269.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2016-12-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                89.435(2)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      65
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_cell_volume                     3253.28(17)
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_diffrn_radiation_collimation    'focusing mirrors'
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_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_min         3.415
_diffrn_source                   'Cu GeniX 3D'
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_diffrn_source_voltage           50
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_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00082(10)
_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   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11028
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4645
_reflns_number_total             11028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob01228a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7157561--7157563.cif.'
_cod_database_code               7157563
_shelxl_version_number           2013-4
_shelx_res_checksum              17427