Synthesis of pyrazoles from sulfonyl hydrazone and benzyl acrylate under transition-metal-free conditions.
Hao, Liqiang; Wang, Zhichao; Wang, Yangyang; Yang, Zhaoziyuan; Liu, Xian; Xu, Xiaobo; Ji, Yafei; Organic & biomolecular chemistry 21 (2023) 7611–7615; doi:10.1039/d3ob01172k

data_7159567
_publ_section_title
;
 Synthesis of pyrazoles from sulfonyl hydrazone and benzyl acrylate under
 transition-metal-free conditions.
;
_journal_issue                   37
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7611
_journal_page_last               7615
_journal_paper_doi               10.1039/d3ob01172k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C33 H28 N2 O4'
_chemical_formula_weight         516.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-03-12 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6627(8)
_cell_length_b                   5.9304(2)
_cell_length_c                   23.2569(9)
_cell_measurement_temperature    200(2)
_cell_volume                     2598.68(17)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30322
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_min         2.414
_exptl_absorpt_coefficient_mu    0.700
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1088
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0220(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0430P)^2^+0.6259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4270
_reflns_number_total             4701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01172k2.cif
_cod_data_source_block           RS244_280_45_1_0m_a
_cod_depositor_comments          'Adding full bibliography for 7159567.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159567
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              14278