Diverse Trifluoromethyl Heterocycles from a Single Precursor
Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody; Journal of Organic Chemistry 77 (2012) 1396–1405; doi:10.1021/jo202201w

data_4026917
_publ_section_title
;
 Diverse Trifluoromethyl Heterocycles from a Single Precursor
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1396
_journal_page_last               1405
_journal_paper_doi               10.1021/jo202201w
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C14 H14 F3 N O5'
_chemical_formula_sum            'C14 H14 F3 N O5'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    ' ? '
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
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  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
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_diffrn_detector_area_resol_mean 10.3613
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_diffrn_measured_fraction_theta_max 0.972
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) x-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6992
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.558
_exptl_absorpt_correction_T_min  0.830
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       rod
_exptl_crystal_F_000             688
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_exptl_crystal_size_mid          0.2406
_exptl_crystal_size_min          0.1444
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0467P)^2^+0.4990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2600
_reflns_number_total             2959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo202201w_si_002_3c.cif
_cod_data_source_block           rpcjmg
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4026917
_nottingham_internal_coll_name   RPCJMG
_nottingham_internal_coll_number 10716
_nottingham_internal_coll_client RP/CJM
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '3.0000 and 5.0000'
_nottingham_internal_coll_frame_width 2.0000
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_user   WL
_nottingham_internal_coll_date   5/8/2011
_nottingham_internal_process_user WL
_nottingham_internal_process_date 07/09/2011
_nottingham_internal_solution_user wl
_nottingham_internal_solution_date 7/9/2011
_nottingham_internal_refinement_user wl
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_nottingham_internal_archive_date 12/10/2011