Stereoselective synthesis of fully substituted ethylenes via an Ag-catalyzed 1,6-nucleophilic addition/annulation cascade.
Tang, Bu-Zheng; Hao, Wen-Juan; Li, Jia-Zhuo; Zhu, Shan-Shan; Tu, Shu-Jiang; Jiang, Bo; Chemical communications (Cambridge, England) 56 (2020) 7749–7752; doi:10.1039/c9cc10022a

data_7126665
_publ_section_title
;
 Stereoselective synthesis of fully substituted ethylenes via an
 Ag-catalyzed 1,6-nucleophilic addition/annulation cascade.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7749
_journal_page_last               7752
_journal_paper_doi               10.1039/c9cc10022a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C39 H34 N2 O8 S2'
_chemical_formula_weight         722.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.493(11)
_cell_angle_beta                 98.531(12)
_cell_angle_gamma                104.790(13)
_cell_formula_units_Z            2
_cell_length_a                   12.537(12)
_cell_length_b                   13.807(13)
_cell_length_c                   13.921(14)
_cell_measurement_reflns_used    1365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.231
_cell_measurement_theta_min      2.842
_cell_volume                     2009(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.1872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10088
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.2756
_refine_ls_R_factor_gt           0.1441
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3298
_refine_ls_wR_factor_ref         0.3943
_reflns_number_gt                2078
_reflns_number_total             6889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc10022a2.cif
_cod_data_source_block           180517d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126665.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7126665