Selenolactams as Synthetic Intermediates for the Synthesis of Polycyclic Amines via Seleno-Claisen Rearrangements.
Shibahara, Fumitoshi; Suzuki, Masafumi; Kubota, Saki; Fukunaga, Tomoki; Udagawa, Taro; Murai, Toshiaki; The Journal of organic chemistry 83 (2018) 3078–3089; doi:10.1021/acs.joc.8b00306

data_4033533
_publ_section_title
;
 Selenolactams as Synthetic Intermediates for the Synthesis of Polycyclic
 Amines via Seleno-Claisen Rearrangements.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3078
_journal_page_last               3089
_journal_paper_doi               10.1021/acs.joc.8b00306
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C27 H27 N Se'
_chemical_formula_sum            'C27 H27 N Se'
_chemical_formula_weight         444.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.964(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.659(3)
_cell_length_b                   16.597(4)
_cell_length_c                   12.868(3)
_cell_measurement_reflns_used    6016
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.0147
_cell_measurement_theta_min      2.1459
_cell_volume                     2238.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.6224
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.6771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4020
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b00306_si_004.cif
_cod_data_source_block           ms1225
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4033533.cif.
;
_cod_original_cell_volume        2238.6(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4033533