Exploring the Reactivity of 2-Trichloromethylbenzoxazoles for Access to Substituted Benzoxazoles.
Lester, Roy P.; Bham, Travis; Bousfield, Thomas W.; Lewis, William; Camp, Jason E.; The Journal of organic chemistry 81 (2016) 12472–12477; doi:10.1021/acs.joc.6b02315

data_4037429
_publ_section_title
;
 Exploring the Reactivity of 2-Trichloromethylbenzoxazoles for Access to
 Substituted Benzoxazoles.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12472
_journal_page_last               12477
_journal_paper_doi               10.1021/acs.joc.6b02315
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C20 H16 Cl N3 O2'
_chemical_formula_sum            'C20 H16 Cl N3 O2'
_chemical_formula_weight         365.81
_space_group_crystal_system      triclinic
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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(compiled Mar 18 2013,11:47:30)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
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omega____ theta____ kappa____ phi______ frames
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  4 omega   30.00   82.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276  -30.0000 -120.0000 52

  5 omega   39.00  143.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega   51.00  120.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega   46.00  101.00   1.0000  120.0000
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  8 omega   38.00   88.00   1.0000  120.0000
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  9 omega   29.00   82.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
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 10 omega   31.00  123.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
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 11 omega   42.00   69.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
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 12 omega   52.00  105.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
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 13 omega   72.00  158.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      102.6276   77.0000 -120.0000 86
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CrysAlisPro, Agilent Technologies,
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(compiled Mar 18 2013,11:47:30)
Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            'clear colourless'
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'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.0711P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           rljccd
_cod_original_cell_volume        873.25(15)
_cod_database_code               4037429
_nottingham_internal_coll_name   RLJCCD
_nottingham_internal_coll_number 12974
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_chemical_oxdiff_formula         'C20 H16 N3 O2 Cl'
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'RLJCCD #12974 IN FOMBLIN FOLM ON MICROMOUNT FOR RL/JC'
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19), C20(H20)
;
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_olex2_exptl_crystal_mounting_method 'mounted in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'