Synthesis of aminopyrazoles from sydnones and ynamides.
Wezeman, T.; Comas-Barceló, J; Nieger, M.; Harrity, J. P. A.; Bräse, S; Organic & biomolecular chemistry 15 (2017) 1575–1579; doi:10.1039/c6ob02518h

data_7155470
_publ_section_title
;
 Synthesis of aminopyrazoles from sydnones and ynamides.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1575
_journal_page_last               1579
_journal_paper_doi               10.1039/c6ob02518h
_journal_volume                  15
_journal_year                    2017
_chemical_formula_moiety         'C23 H21 N3 O2 S'
_chemical_formula_sum            'C23 H21 N3 O2 S'
_chemical_formula_weight         403.49
_chemical_name_systematic
;
 N-benzyl-4-methyl-N-(1-phenyl-1H-pyrazol-4-yl)benzenesulfonamide
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-09 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      3.1
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_computing_data_reduction        SAINT
_computing_molecular_graphics    Shelxtl
_computing_publication_material  publCIF
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_computing_structure_solution    SHELXS-97
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device_type  'Bruker D8 VENTURE with Photon100 detector'
_diffrn_measurement_method       'rotation in \f and \w, 1\%, shutterless'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0390
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_number            20213
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.015
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_diffrn_source                   'INCOATEC microfocus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
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_refine_diff_density_min         -0.369
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_refine_ls_extinction_coef       0.00065(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.3646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3333
_reflns_number_total             3835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob02518h2.cif
_cod_data_source_block           sb872_hy
_cod_depositor_comments
'Adding full bibliography for 7155470--7155471.cif.'
_cod_database_code               7155470
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              33187