Annuloselectivity in Cycloadditions of Ketenes with Imines: A DFT Study
Xinyao Li; Jiaxi Xu; Journal of Organic Chemistry 78 (2013) 347–355; doi:10.1021/jo302216d

data_4027853
_publ_section_title
;
 Annuloselectivity in Cycloadditions of Ketenes with Imines: A DFT Study
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              347
_journal_page_last               355
_journal_paper_doi               10.1021/jo302216d
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C36 H27 N3 O4'
_chemical_formula_sum            'C36 H27 N3 O4'
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_space_group_name_Hall           '-P 2yn'
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_symmetry_space_group_name_Hall  '-P 2yn'
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  Olex2 1.1
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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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.
;
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'A short history of SHELX (Sheldrick, 2007)/Bruker'
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  1 omega    2.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8268 -106.0000   54.0000 25

  2 omega  -39.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8268   77.0000   30.0000 43

  3 omega  -22.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1393  -37.0000   90.0000 62

  4 omega  -50.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1393    0.0000  -30.0000 123
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         3.24
_diffrn_source                   'Enhance (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.088
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1184
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     389
_refine_ls_number_reflns         5506
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_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.2725P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302216d_si_002.cif
_cod_data_source_block           C36H27N3O4
_cod_original_cell_volume        2809.0(5)
_cod_database_code               4027853
_reflns_odcompleteness_completeness 99.75
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