Revisiting secondary interactions in neighboring group participation, exemplified by reactivity changes of iminylium intermediates.
Ning, Yingtang; Fukuda, Tomoya; Ikeda, Hirotaka; Otani, Yuko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko; Organic & biomolecular chemistry 15 (2017) 1381–1392; doi:10.1039/c6ob02719a

data_7155441
_publ_section_title
;
 Revisiting secondary interactions in neighboring group participation,
 exemplified by reactivity changes of iminylium intermediates.
;
_journal_issue                   6
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1381
_journal_page_last               1392
_journal_paper_doi               10.1039/c6ob02719a
_journal_volume                  15
_journal_year                    2017
_chemical_formula_sum            'C10 H8 N2 O3'
_chemical_formula_weight         204.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   difmap
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_audit_update_record
;
2016-03-26 deposited with the CCDC.
2017-01-10 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_theta_min      3.38
_cell_volume                     886.3(3)
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_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_number            8519
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_abs_structure_details
;
 Flack x determined using 764 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.2(4)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.1839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0818
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                1750
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob02719a4.cif
_cod_data_source_block           NY-B376
_cod_depositor_comments
'Adding full bibliography for 7155441--7155444.cif.'
_cod_database_code               7155441
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_shelxl_version_number           2013-4
_shelx_res_checksum              50695