Copper(I)-Catalyzed Multicomponent Reaction Providing a New Access to Fully Substituted Thiophene Derivatives.
Jiang, Bo; Tu, Xing-Jun; Wang, Xue; Tu, Shu-Jiang; Li, Guigen; Organic letters 16 (2014) 3656–; doi:10.1021/ol501404x

data_1516782
_publ_section_title
;
 Copper(I)-Catalyzed Multicomponent Reaction Providing a New Access to
 Fully Substituted Thiophene Derivatives.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3656
_journal_paper_doi               10.1021/ol501404x
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C31 H22 N2 O3 S2'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 105.499(2)
_cell_angle_gamma                90.00
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_cell_length_b                   9.7511(11)
_cell_length_c                   19.559(2)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0138P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                1851
_reflns_number_total             4699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol501404x_si_003.cif
_cod_data_source_block           130427b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516781--1516782.cif.
;
_cod_original_cell_volume        2674.4(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1516782