Tunable regiodivergent C-H alkenylation of 2-arylthiazoles <i>via</i> catalyst control.
Wan, Guibin; Wang, Cheng; Zhou, Pengfei; Tang, Yi; Xu, Dingyi; Liang, Taoyuan; Wei, Zongwu; Zhang, Zhuan; Organic & biomolecular chemistry 23 (2025) 8961–8966; doi:10.1039/d5ob01310k

data_7160730
_publ_section_title
;
 Tunable regiodivergent C-H alkenylation of 2-arylthiazoles <i>via</i>
 catalyst control.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8961
_journal_page_last               8966
_journal_paper_doi               10.1039/d5ob01310k
_journal_volume                  23
_journal_year                    2025
_chemical_formula_sum            'C19 H15 N O2 S'
_chemical_formula_weight         321.38
_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-2018/3
_audit_update_record
;
2025-05-06 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.041(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5392(14)
_cell_length_b                   5.8693(6)
_cell_length_c                   18.7308(16)
_cell_measurement_temperature    273(2)
_cell_volume                     1597.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.837
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11695
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.424
_diffrn_reflns_theta_min         2.804
_exptl_absorpt_coefficient_mu    0.211
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0280P)^2^+0.2629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2033
_reflns_number_total             3694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01310k2.cif
_cod_data_source_block           exp_14648_auto
_cod_depositor_comments          'Adding full bibliography for 7160730.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7160730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              95592