Access to Substituted Propenoic Acids via Rh(III)-Catalyzed C-H Allylation of (Hetero)Arenes with Methyleneoxetanones.
Xia, Jintao; Kong, Lingheng; Zhou, Xukai; Zheng, Guangfan; Li, Xingwei; Organic letters 19 (2017) 5972–5975; doi:10.1021/acs.orglett.7b02983

data_1547786
_publ_section_title
;
 Access to Substituted Propenoic Acids via Rh(III)-Catalyzed C-H
 Allylation of (Hetero)Arenes with Methyleneoxetanones.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5972
_journal_page_last               5975
_journal_paper_doi               10.1021/acs.orglett.7b02983
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C24 H21 N3 O2'
_chemical_formula_weight         383.44
_chemical_name_systematic
;
 ?
;
_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                 96.48
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.624
_cell_length_b                   8.002
_cell_length_c                   19.474
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.157
_cell_measurement_theta_min      5.27
_cell_volume                     1954.642
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10501
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1577P)^2^+1.8731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2959
_reflns_number_gt                2548
_reflns_number_total             3818
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol7b02983_si_002.cif
_cod_data_source_block           CCDC1569475
_cod_depositor_comments          'Adding full bibliography for 1547786.cif.'
_cod_original_cell_volume        1954.6
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               1547786