Domino [Pd]-Catalysis: One-Pot Synthesis of Isobenzofuran-1(3H)-ones.
Mahendar, Lodi; Satyanarayana, Gedu; The Journal of organic chemistry 81 (2016) 7685–7691; doi:10.1021/acs.joc.6b01396

data_4037062
_publ_section_title
;
 Domino [Pd]-Catalysis: One-Pot Synthesis of Isobenzofuran-1(3H)-ones.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7685
_journal_page_last               7691
_journal_paper_doi               10.1021/acs.joc.6b01396
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C9 H6 O4'
_chemical_formula_sum            'C9 H6 O4'
_chemical_formula_weight         178.15
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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  1 omega  -74.00  -46.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  2 omega -114.00  -17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -18.00    8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  4 omega -119.00  -40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  5 omega   40.00   66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  6 omega   73.00  101.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  7 omega   55.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  8 omega   46.00   80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  9 omega   42.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 10 omega   53.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 11 omega  111.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.3093  111.0000    0.0000 65
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_av_R_equivalents  0.0217
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_diffrn_source                   'SuperNova (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+0.2194P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                737
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jo6b01396_si_003.cif
_cod_data_source_block           Piperinal
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               4037062
_chemical_oxdiff_formula         'C8 H6 O4'
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Riding coordinates:
 C1(H1a,H1b)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'