Gold-Catalyzed [2+2+2+2]-Annulation of 1,3,5-Hexahydro-1,3,5-triazines with Alkoxyallenes
Peng, Shiyong; Ji, Danqing; Sun, Jiangtao; Chemical Communications  (2017) –; doi:10.1039/C7CC07554E

data_7120862
_publ_section_title
;
 Gold-Catalyzed [2+2+2+2]-Annulation of 1,3,5-Hexahydro-1,3,5-triazines
 with Alkoxyallenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC07554E
_journal_year                    2017
_chemical_formula_sum            'C55 H64 Cl2 N2 O4 Si2'
_chemical_formula_weight         944.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                67.382(3)
_cell_angle_beta                 72.653(3)
_cell_angle_gamma                83.435(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8960(15)
_cell_length_b                   16.695(2)
_cell_length_c                   17.021(2)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.36
_cell_volume                     2728.1(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.321
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0933
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
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_reflns_number_gt                6685
_reflns_number_total             10070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07554e2.cif
_cod_data_source_block           160623a
_cod_database_code               7120862
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2014/6
_shelx_res_checksum              24413