Organocatalytic enantio- and diastereoselective synthesis of 1,2-dihydronaphthalenes from isobenzopyrylium ions.
Qian, Hui; Zhao, Wanxiang; Wang, Zhaobin; Sun, Jianwei; Journal of the American Chemical Society 137 (2015) 560–563; doi:10.1021/ja509824j

data_4123277
_publ_section_title
;
 Organocatalytic enantio- and diastereoselective synthesis of
 1,2-dihydronaphthalenes from isobenzopyrylium ions.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              560
_journal_page_last               563
_journal_paper_doi               10.1021/ja509824j
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H29 N O3 S'
_chemical_formula_sum            'C32 H29 N O3 S'
_chemical_formula_weight         507.62
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_space_group_name_Hall           'P 2ac 2ab'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.9(2)
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;
  1 omega   27.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  150.0000 80

  2 omega  -49.00   29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega -116.00   -9.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -19.0000    0.0000 107

  4 omega   37.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  150.0000 56

  5 omega   36.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega   29.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -90.0000 79

  7 omega   37.00   92.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -60.0000 55

  8 omega -120.00   -7.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -77.0000  -90.0000 113

  9 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  150.0000 104

 10 omega   80.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000 -150.0000 64
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_11      0.1677696000
_diffrn_orient_matrix_UB_12      -0.0567339000
_diffrn_orient_matrix_UB_13      0.0050649000
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_diffrn_orient_matrix_UB_23      -0.0230307000
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0135
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4123277.cif.
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
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_reflns_odcompleteness_completeness 99.02
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