Mechanistic Insight into Self-Propagation of Organo-Mediated Beckmann Rearrangement: A Combined Experimental and Computational Study
Na An; Bo-Xue Tian; Hong-Jun Pi; Leif A. Eriksson; Wei-Ping Deng; Journal of Organic Chemistry 78 (2013) 4297–4302; doi:10.1021/jo400278c

data_4028197
_publ_section_title
;
 Mechanistic Insight into Self-Propagation of Organo-Mediated Beckmann
 Rearrangement: A Combined Experimental and Computational Study
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4297
_journal_page_last               4302
_journal_paper_doi               10.1021/jo400278c
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C26 H20 N2 O'
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_cell_angle_beta                 97.478(4)
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_cell_length_b                   20.287(6)
_cell_length_c                   9.300(3)
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_type           MoK\a
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_refine_ls_extinction_method     none
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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^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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