Influence of an Internal Trifluoromethyl Group on the Rhodium(II)-Catalyzed Reactions of Vinyldiazocarbonyl Compounds
Valerij A. Nikolaev; Murat B. Supurgibekov; Huw M. L. Davies; Joachim Sieler; Valerija M. Zakharova; Journal of Organic Chemistry 78 (2013) 4239–4244; doi:10.1021/jo302726m

data_4028186
_publ_section_title
;
 Influence of an Internal Trifluoromethyl Group on the
 Rhodium(II)-Catalyzed Reactions of Vinyldiazocarbonyl Compounds
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4239
_journal_page_last               4244
_journal_paper_doi               10.1021/jo302726m
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C19 H13 Cl F3 O4'
_chemical_formula_weight         397.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.009(3)
_cell_length_b                   8.9270(9)
_cell_length_c                   11.8840(12)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     3680.0(6)
_computing_cell_refinement       'IPDS1 software (Fa.STOE)'
_computing_data_collection       'IPDS1 software (Fa.STOE)'
_computing_data_reduction        'IPDS1 software (Fa.STOE)'
_computing_molecular_graphics    'ORTEP3 for Windows (L.J.Farrugia)'
_computing_publication_material  'WINGX for Windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  IPDS1-diffractometer(Fa.STOE)
_diffrn_measurement_method       Phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14282
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9037
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                2669
_reflns_number_total             3523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302726m_si_004.cif
_cod_data_source_block           ip1_271
_cod_database_code               4028186