Utilization of Copper-Catalyzed Carboarylation-Ring Closure for the Synthesis of New Oxazoline Derivatives.
Sinai, Ádám; Vangel, Dóra; Gáti, Tamás; Bombicz, Petra; Novák, Zoltán; Organic letters 17 (2015) 4136–4139; doi:10.1021/acs.orglett.5b01860

data_1555151
_publ_section_title
;
 Utilization of Copper-Catalyzed Carboarylation-Ring Closure for the
 Synthesis of New Oxazoline Derivatives.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4136
_journal_page_last               4139
_journal_paper_doi               10.1021/acs.orglett.5b01860
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C21 H23 N O'
_chemical_formula_sum            'C21 H23 N O'
_chemical_formula_weight         305.40
_chemical_melting_point          387
_chemical_name_systematic
;
(E)-2-tert-butyl-5-((4-methylphenyl)(phenyl)methylene)
-4,5-dihydrooxazole
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
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_diffrn_measurement_method       dtprofit.ref
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.965
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.133
_exptl_absorpt_coefficient_mu    0.068
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_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1213P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2182
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_reflns_number_gt                1684
_reflns_number_total             3156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b01860_si_001.cif
_cod_data_source_block           D:\PETRA2014\NOVAKZoltan\SIA366\ref\ref1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1555151
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
_shelx_res_checksum              80094
_shelx_hkl_checksum              12702