AlCl<sub>3</sub>-Catalyzed Annulations of Ynamides Involving a Torquoselective Process for the Simultaneous Control of Central and Axial Chirality.
Yang, Yanyan; Liu, Hongxu; Peng, Cheng; Wu, Jie; Zhang, Jingyi; Qiao, Yan; Wang, Xiao-Na; Chang, Junbiao; Organic letters 18 (2016) 5022–5025; doi:10.1021/acs.orglett.6b02480

data_1555784
_publ_section_title
;
 AlCl<sub>3</sub>-Catalyzed Annulations of Ynamides Involving a
 Torquoselective Process for the Simultaneous Control of Central and Axial
 Chirality.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              5022
_journal_page_last               5025
_journal_paper_doi               10.1021/acs.orglett.6b02480
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C31 H27 N O6 S'
_chemical_formula_weight         541.60
_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
_cell_angle_alpha                112.4340(10)
_cell_angle_beta                 105.6650(10)
_cell_angle_gamma                98.6310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8777(3)
_cell_length_b                   11.0084(3)
_cell_length_c                   13.1029(4)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      3.91
_cell_volume                     1338.75(7)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           CuK\a
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32467
_diffrn_reflns_theta_full        68.43
_diffrn_reflns_theta_max         68.43
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  0.7894
_exptl_absorpt_correction_T_min  0.7689
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.326
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_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          0.1580
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                4076
_reflns_number_total             4913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b02480_si_006.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1338.74(7)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1555784