Rhodium(III)-catalyzed C-H activation/[4+3] annulation of N-phenoxyacetamides and alpha,beta-unsaturated aldehydes: an efficient route to 1,2-oxazepines at room temperature
Pingping Duan; Xia Lan; Ying Chen; Shao-Song Qian; Jie Jack Li; Liang Lu; Yanbo Lu; Bo Chen,; Mei Hong; Jing Zhao; Chem.Commun. 50 (2014) 12135–; doi:10.1039/C4cc05485G

data_7115733
_publ_section_title
;
 Rhodium(III)-catalyzed C-H activation/[4+3] annulation of
 N-phenoxyacetamides and alpha,beta-unsaturated aldehydes: an efficient
 route to 1,2-oxazepines at room temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              12135
_journal_paper_doi               10.1039/C4cc05485G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C11 H13 N O2'
_chemical_formula_weight         191.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.551(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.667(3)
_cell_length_b                   5.2935(8)
_cell_length_c                   9.2989(12)
_cell_measurement_temperature    273(2)
_cell_volume                     1014.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8734
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9863
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.1149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                1053
_reflns_number_total             1792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05485g2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7115733