Construction of Polycyclic γ-Lactams and Related Heterocycles via Electron Catalysis.
Xuan, Jun; Daniliuc, Constantin G.; Studer, Armido; Organic letters 18 (2016) 6372–6375; doi:10.1021/acs.orglett.6b03267

data_1555966
_publ_section_title
;
 Construction of Polycyclic \g-Lactams and Related Heterocycles via
 Electron Catalysis.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6372
_journal_page_last               6375
_journal_paper_doi               10.1021/acs.orglett.6b03267
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C27 H22 Cl N O5 S'
_chemical_formula_weight         507.96
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.5930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9967(3)
_cell_length_b                   16.5944(4)
_cell_length_c                   25.1871(5)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2887
_cell_measurement_theta_min      3.1896
_cell_volume                     4594.46(19)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX2 v.2014.1.1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           ' Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62096
_diffrn_reflns_theta_full        68.33
_diffrn_reflns_theta_max         68.33
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    2.672
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         8390
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+2.9929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                7608
_reflns_number_total             8390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b03267_si_002.cif
_cod_data_source_block           stu8536
_cod_database_code               1555966
_shelx_res_checksum              30032
_shelx_hkl_checksum              95799