Catalytic Copper-Mediated Ring Opening and Functionalization of Benzoxazoles
Corro, Macarena; Besora, Maria; Maya, Celia; Álvarez, Eleuterio; Urbano, Juan; Fructos, Manuel R.; Maseras, Feliu; Pérez, Pedro J.; ACS Catalysis 4 (2014) 4215–; doi:10.1021/cs5012519

data_4512211
_publ_section_title
;
 Catalytic Copper-Mediated Ring Opening and Functionalization of
 Benzoxazoles
;
_journal_issue                   11
_journal_name_full               'ACS Catalysis'
_journal_page_first              4215
_journal_paper_doi               10.1021/cs5012519
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C16.5 H7 B Br9 Cl Cu N7 S'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.707(2)
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_cell_angle_gamma                79.114(2)
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_cell_length_b                   13.8447(4)
_cell_length_c                   19.6313(4)
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_cell_measurement_theta_min      2.60
_cell_volume                     2928.20(13)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    13.213
_exptl_absorpt_correction_type   none
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_exptl_crystal_F_000             2148
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
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_reflns_number_gt                12052
_reflns_number_total             17064
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_cod_data_source_file            cs5012519_si_003.cif
_cod_data_source_block           mcn0912a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512210--4512212.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512211