Ligand-assisted palladium-catalyzed C‒H alkenylation of aliphatic amines for the synthesis of functionalized pyrrolidines
He, Chuan; Gaunt, Matthew J.; Chem. Sci. 8 (2017) 3586–; doi:10.1039/C7SC00468K

data_1545543
_publ_section_title
;
 Ligand-assisted palladium-catalyzed C--H alkenylation of aliphatic amines
 for the synthesis of functionalized pyrrolidines
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3586
_journal_paper_doi               10.1039/C7SC00468K
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C28 H48 N2 O12 Pd3, C H2 Cl2'
_chemical_formula_sum            'C29 H50 Cl2 N2 O12 Pd3'
_chemical_formula_weight         1008.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2017-02-23 downloaded from the CCDC.
;
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_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
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_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17296
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            green
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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^)+(0.0672P)^2^+35.8198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3393
_reflns_number_total             4217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc00468k2.cif
_cod_data_source_block           mg_k3_0006
_cod_depositor_comments          'Adding full bibliography for 1545543.cif.'
_cod_original_cell_volume        3752.41(13)
_cod_database_code               1545543
_cambridge_user_name             'Chuan He'
_cambridge_user_crsid            ch660
_cambridge_supervisor_name       'Matthew Gaunt'
_cambridge_supervisor_crsid      mjg32
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             CH-4-059
_cambridge_data_id               mg_k3_0006
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              29815