Atropisomerism-Induced Facial Selectivity in Nitrile Oxide Cycloadditions with 5-Methylenehydantoins
Anna M. Said; G. Paul Savage; Journal of Organic Chemistry 76 (2011) 6946–6950; doi:10.1021/jo2011818

data_4026530
_publ_section_title
;
 Atropisomerism-Induced Facial Selectivity in Nitrile Oxide Cycloadditions
 with 5-Methylenehydantoins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6946
_journal_page_last               6950
_journal_paper_doi               10.1021/jo2011818
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C18 H14 N4 O5'
_chemical_formula_sum            'C18 H14 N4 O5'
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_cell_length_a                   15.8125(6)
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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_computing_molecular_graphics    X-Seed
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22140
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.36
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97151
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
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_refine_ls_number_reflns         5364
_refine_ls_number_restraints     0
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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^)+(0.0498P)^2^+1.2642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                4515
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2011818_si_002.cif
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