Aerobic Palladium(II)-Catalyzed Dehydrogenative Heck Reaction in the Synthesis of Pyrenyl Fluorophores. A Photophysical Study of β-Pyrenyl Acrylates in Solution and in the Solid State.
Piotrowicz, Michał; Zakrzewski, Janusz; Métivier, Rémi; Brosseau, Arnaud; Makal, Anna; Woźniak, Krzysztof; The Journal of organic chemistry 80 (2015) 2573–2581; doi:10.1021/jo502619k

data_4030689
_publ_section_title
;
 Aerobic Palladium(II)-Catalyzed Dehydrogenative Heck Reaction in the
 Synthesis of Pyrenyl Fluorophores. A Photophysical Study of \b-Pyrenyl
 Acrylates in Solution and in the Solid State.
;
_journal_issue                   5
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2573
_journal_page_last               2581
_journal_paper_doi               10.1021/jo502619k
_journal_volume                  80
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H16 O2'
_chemical_formula_sum            'C21 H16 O2'
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_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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_diffrn_orient_matrix_UB_13      -0.0509833000
_diffrn_orient_matrix_UB_21      -0.0520308000
_diffrn_orient_matrix_UB_22      0.1084949000
_diffrn_orient_matrix_UB_23      -0.0190887000
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_diffrn_reflns_theta_max         72.943
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_diffrn_source                   'sealed X-ray tube'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear greenish yellow'
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 Flack x determined using 1097 quotients [(I+)-(I-)]/[(I+)+(I-)]
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_refine_ls_abs_structure_Flack   -0.01(6)
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 w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.2706P]
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_cod_data_source_block           MP596_2a_exp_191
_cod_depositor_comments
'Adding full bibliography for 4030689--4030690.cif.'
_cod_database_code               4030689
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C20 H20 O2'
_reflns_odcompleteness_completeness 99.38
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
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2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_exptl_crystal_mounting_method oil