Pd(II)-Catalyzed ortho-C-H Olefination/Dearomatization of N-Aryl Ureas: An Approach to Imine Derivatives.
Jiang, Pingping; Xu, Yongbao; Sun, Fuxing; Liu, Xufei; Li, Feng; Yu, Renfu; Li, Yang; Wang, Qifeng; Organic letters 18 (2016) 1426–1429; doi:10.1021/acs.orglett.6b00363

data_1542600
_publ_section_title
;
 Pd(II)-Catalyzed ortho-C-H Olefination/Dearomatization of N-Aryl Ureas:
 An Approach to Imine Derivatives.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1426
_journal_page_last               1429
_journal_paper_doi               10.1021/acs.orglett.6b00363
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C41 H32 N2 O'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      2.39
_cell_volume                     3156.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         1.180
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.400
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
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_refine_ls_restrained_S_all      0.999
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.3472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1446
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_reflns_number_gt                3886
_reflns_number_total             7840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b00363_si_003.cif
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_cod_depositor_comments
'Adding full bibliography for 1542598--1542600.cif.'
_cod_database_code               1542600
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.972
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