Cobalt(II)-Catalyzed Decarboxylative C-H Activation/Annulation Cascades: Regioselective Access to Isoquinolones and Isoindolinones.
Hao, Xin-Qi; Du, Cong; Zhu, Xinju; Li, Peng-Xiang; Zhang, Jia-Heng; Niu, Jun-Long; Song, Mao-Ping; Organic letters 18 (2016) 3610–3613; doi:10.1021/acs.orglett.6b01632

data_1543703
_publ_section_title
;
 Cobalt(II)-Catalyzed Decarboxylative C-H Activation/Annulation Cascades:
 Regioselective Access to Isoquinolones and Isoindolinones.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3610
_journal_page_last               3613
_journal_paper_doi               10.1021/acs.orglett.6b01632
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C20 H14 N2 O2'
_chemical_formula_weight         314.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.5290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1952(6)
_cell_length_b                   10.5165(4)
_cell_length_c                   22.0684(9)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.46
_cell_volume                     3123.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.746
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0107(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.9658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4697
_reflns_number_total             6121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b01632_si_002.cif
_cod_data_source_block           a-auto-auto
_cod_depositor_comments
;
          Adding full bibliography for 1543703.cif.

2019-02-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C40 H28 N4 O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     628.66
_cod_database_code               1543703
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91297
_shelx_hkl_checksum              67563