Facile access to highly functionalized hydroisoquinoline deriva-tives via phosphine-catalyzed sequential [3 + 3]/[3 + 3] annulation
Huang, You; Li, Ning; Jia, Penghao; Chemical Communications  (2019) –; doi:10.1039/C9CC05832J

data_7124028
_publ_section_title
;
 Facile access to highly functionalized hydroisoquinoline deriva-tives via
 phosphine-catalyzed sequential [3 + 3]/[3 + 3] annulation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05832J
_journal_year                    2019
_chemical_formula_sum            'C39 H34 Cl2 F N3 O4 S'
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_space_group_crystal_system      triclinic
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_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'
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_audit_block_doi                 10.5517/ccdc.csd.cc2169zk
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2018-12-04 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                76.39(3)
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_computing_data_collection       crystalclear
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
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_diffrn_measurement_device_type  'rigaku saturn'
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_diffrn_reflns_theta_max         27.820
_diffrn_reflns_theta_min         1.548
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_T_min  0.5451
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_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colourless
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_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     543
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1075
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_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1147P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4775
_reflns_number_total             8375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05832j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 
;
_cod_original_cell_volume        1775.4(8)
_cod_database_code               7124028
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              94130