Sulfur-Promoted DABCO-Catalyzed Oxidative Trimerization of Phenylacetonitriles.
Nguyen, Thanh Binh; Retailleau, Pascal; The Journal of organic chemistry 84 (2019) 5907–5912; doi:10.1021/acs.joc.9b00408

data_4034363
_publ_section_title
;
 Sulfur-Promoted DABCO-Catalyzed Oxidative Trimerization of
 Phenylacetonitriles.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5907
_journal_page_last               5912
_journal_paper_doi               10.1021/acs.joc.9b00408
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C33 H35 N3'
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_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
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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-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4031
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_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0951
_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^)+(0.0477P)^2^+1.2450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3057
_reflns_number_total             4054
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           HJY173_f1_twin
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