Gold-Catalyzed [2,3]-Sigmatropic Rearrangement: Reaction of Aryl Allyl Alcohols with Diazo Compounds.
Rao, Santhosh; Prabhu, Kandikere Ramaiah; Organic letters 19 (2017) 846–849; doi:10.1021/acs.orglett.6b03836

data_1545452
_publ_section_title
;
 Gold-Catalyzed [2,3]-Sigmatropic Rearrangement: Reaction of Aryl Allyl
 Alcohols with Diazo Compounds.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              846
_journal_page_last               849
_journal_paper_doi               10.1021/acs.orglett.6b03836
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C19 H20 O3'
_chemical_formula_sum            'C19 H20 O3'
_chemical_formula_weight         296.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.2
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N~2~
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_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
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  1 omega  -50.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5962  -37.0000 -180.0000 88

  2 omega   11.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5962  -77.0000    0.0000 34

  3 omega   -1.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5962   37.0000    0.0000 89
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.643
_diffrn_source                   'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89060
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
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'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.7538P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b03836_si_002.cif
_cod_data_source_block           red
_cod_database_code               1545452
_chemical_oxdiff_formula         'C18 H16 O2'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C17(H17), C3(H3), C2(H2), C10(H10), C12(H12), C1(H1A),
 C14(H14), C13(H13), C11(H11)
2.d X=CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_shelx_res_checksum              74538
_shelx_hkl_checksum              83193
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_olex2_submission_special_instructions 'No special instructions were received'