Modeling Biologically Important NH···π Interactions Using <i>peri</i>-Disubstituted Naphthalenes.
Pozharskii, Alexander F.; Dyablo, Olga V.; Pogosova, Olga G.; Ozeryanskii, Valery A.; Filarowski, Aleksander; Vasilikhina, Kseniya M.; Dzhangiryan, Narek A.; The Journal of organic chemistry 85 (2020) 12468–12481; doi:10.1021/acs.joc.0c01697

data_4038816
_publ_section_title
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 Modeling Biologically Important NH&#x00B7;&#x00B7;&#x00B7;\p Interactions
 Using <i>peri</i>-Disubstituted Naphthalenes.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12468
_journal_page_last               12481
_journal_paper_doi               10.1021/acs.joc.0c01697
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C18 H18 N O +, B F4 -'
_chemical_formula_sum            'C18 H18 B F4 N O'
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_cell_length_c                   23.0599(18)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.32
_cell_volume                     3331.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
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_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
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'SHELXL-2014/6 (Sheldrick, 2014) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         26.175
_diffrn_reflns_theta_min         1.423
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6975
_reflns_number_total             13319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01697_si_001.cif
_cod_data_source_block           Struct-3
_cod_depositor_comments
'Adding full bibliography for 4038815--4038822.cif.'
_cod_database_code               4038816
_shelxl_version_number           2014/6
_shelx_res_checksum              76732
_shelx_hkl_checksum              36949