Annulating thiazolium cations via direct double C–H activation strategy: Rh–N,S-heterocyclic carbene is the key
Dutta, Champak; Sainaba, Arppitha Baby; Choudhury, Joyanta; Chemical Communications  (2018) –; doi:10.1039/C8CC07531J

data_7122735
_publ_section_title
;
 Annulating thiazolium cations via direct double C--H activation strategy:
 Rh--N,S-heterocyclic carbene is the key
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07531J
_journal_year                    2018
_chemical_formula_sum            'C25 H20 F6 N P S'
_chemical_formula_weight         511.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-09-15 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                85.168(2)
_cell_angle_beta                 88.948(2)
_cell_angle_gamma                74.026(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9540(3)
_cell_length_b                   8.0616(3)
_cell_length_c                   18.5002(7)
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.21
_cell_volume                     1136.40(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18834
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.022
_diffrn_reflns_theta_min         1.105
_exptl_absorpt_coefficient_mu    0.276
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       RECTANGLE
_exptl_crystal_F_000             524
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3466
_reflns_number_total             5346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07531j2.cif
_cod_data_source_block           shelx
_cod_database_code               7122735
_shelxl_version_number           2014-1
_shelx_res_checksum              22554