The Aza-Type-B Photochemical Rearrangement: The Role of a Second Carbonyl in Heterocyclic Photochemistry. Mechanistic and Exploratory Organic Photochemistry
Howard E. Zimmerman; Oleg D. Mitkin; Journal of Organic Chemistry 72 (2007) 6091–6096; doi:10.1021/jo0706372

data_4024088
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-3160
_publ_contact_author_name
;
Zimmerman, Howard E. 
;
_publ_contact_author_phone       608-262-1502
_publ_section_title
;
 The Aza-Type-B Photochemical Rearrangement: The Role of a Second
 Carbonyl in Heterocyclic Photochemistry. Mechanistic and Exploratory
 Organic Photochemistry
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6091
_journal_page_last               6096
_journal_paper_doi               10.1021/jo0706372
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C19 H17 N O2'
_chemical_formula_sum            'C19 H17 N O2'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-09152005. 
;
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_cell_length_b                   32.448(5)
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_cell_measurement_reflns_used    999
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
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;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
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_exptl_crystal_size_max          0.40
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_refine_diff_density_min         -0.202
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0555
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+1.9044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                5553
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo0706372si20070405_105508.cif
_cod_data_source_block           zim39ilia
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024088