Pd-Catalyzed C(sp<sup>2</sup>)-H olefination: synthesis of <i>N</i>-alkylated isoindolinone scaffolds from aryl amides of amino acid esters.
Gupta, Manish K.; Jena, Chinmay K.; Sharma, Nagendra K.; Organic & biomolecular chemistry 19 (2021) 10097–10104; doi:10.1039/d1ob01997j

data_7158395
_publ_section_title
;
 Pd-Catalyzed C(sp<sup>2</sup>)-H olefination: synthesis of
 <i>N</i>-alkylated isoindolinone scaffolds from aryl amides of amino acid
 esters.
;
_journal_issue                   46
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10097
_journal_page_last               10104
_journal_paper_doi               10.1039/d1ob01997j
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C14 H13 N O5'
_chemical_formula_weight         275.25
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-21 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.607(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9566(4)
_cell_length_b                   13.9478(11)
_cell_length_c                   8.1538(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1309.66(12)
_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 0.960
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10426
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.317
_diffrn_reflns_theta_min         3.839
_exptl_absorpt_coefficient_mu    0.904
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             576
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0025(4)
_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   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0628P)^2^+0.1785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2307
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob01997j2.cif
_cod_data_source_block           nks_mkg_454b
_cod_depositor_comments          'Adding full bibliography for 7158395.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7158395
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              73695