Diastereoselective C-H carbonylative annulation of aliphatic amines: a rapid route to functionalized γ-lactams.
Png, Zhuang Mao; Cabrera-Pardo, Jaime R; Peiró Cadahía, Jorge; Gaunt, Matthew J.; Chemical science 9 (2018) 7628–7633; doi:10.1039/c8sc02855a

data_1549745
_publ_section_title
;
 Diastereoselective C-H carbonylative annulation of aliphatic amines: a
 rapid route to functionalized \g-lactams.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              7628
_journal_page_last               7633
_journal_paper_doi               10.1039/c8sc02855a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C16 H21 F3 N2 O2'
_chemical_formula_sum            'C16 H21 F3 N2 O2'
_chemical_formula_weight         330.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-20 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      3.49
_cell_volume                     1698.68(16)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
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_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0305
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_number            13941
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_diffrn_source                   'Incoatec I\mS Cu microsource'
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_exptl_absorpt_correction_T_min  0.6450
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_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0603P)^2^+1.4099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2673
_reflns_number_total             2999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02855a2.cif
_cod_data_source_block           MG_B2_0036
_cod_depositor_comments
'Adding full bibliography for 1549745--1549747.cif.'
_cod_database_code               1549745
_cambridge_user_name             'Jorge Peiro'
_cambridge_user_crsid            jp753
_cambridge_supervisor_name       'Matthew Gaunt'
_cambridge_supervisor_crsid      mjg32
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JPC-055
_cambridge_data_id               MG_B2_0036
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              41868