Alternative Route Toward Nitrones: Experimental and Theoretical Findings.
Safin, Damir A.; Mitoraj, Mariusz P.; Babashkina, Maria G.; Kubisiak, Piotr; Robeyns, Koen; Filinchuk, Yaroslav; The Journal of organic chemistry 82 (2017) 1666–1675; doi:10.1021/acs.joc.6b02821

data_4032323
_publ_section_title
;
 Alternative Route Toward Nitrones: Experimental and Theoretical Findings.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1666
_journal_page_last               1675
_journal_paper_doi               10.1021/acs.joc.6b02821
_journal_volume                  82
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_chemical_formula_moiety         'C14 H12 N4 O'
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_space_group_name_Hall           'P -2yac'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0587
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_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_number            15681
_diffrn_reflns_point_group_measured_fraction_full 0.926
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    0.092
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CrysAlisPro, Agilent Technologies,
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(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       rod
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_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
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 Flack x determined using 1793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
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_refine_ls_abs_structure_Flack   3.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         8139
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+3.3345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                5354
_reflns_number_total             8139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b02821_si_004.cif
_cod_data_source_block           4'
_cod_original_cell_volume        2435.4(5)
_cod_database_code               4032323
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98728
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