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_4512212
_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            'C17 H17 N O4'
_chemical_formula_weight         299.32
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 102.752(2)
_cell_angle_gamma                93.549(3)
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_cell_length_b                   8.6976(3)
_cell_length_c                   11.8982(5)
_cell_measurement_reflns_used    3189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.66
_cell_volume                     741.04(5)
_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)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.  
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.21
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_refine_diff_density_max         0.340
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_refine_ls_R_factor_all          0.0532
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.3313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                3033
_reflns_number_total             3639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5012519_si_002.cif
_cod_data_source_block           jub0112a
_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               4512212