A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.
Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi; The journal of physical chemistry. A 121 (2017) 8389–8398; doi:10.1021/acs.jpca.7b08623

data_1547779
_publ_section_title
;
 A Combined Experimental and Theoretical Study on the Circular Dichroism
 of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and
 [3.3]Pyridinophanes and Their Protonated Forms.
;
_journal_issue                   44
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8389
_journal_page_last               8398
_journal_paper_doi               10.1021/acs.jpca.7b08623
_journal_volume                  121
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C19 H23 Br N2 O2 S2'
_chemical_formula_sum            'C19 H23 Br N2 O2 S2'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_cell_angle_beta                 90.0000
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_cell_length_c                   17.5974(7)
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_cell_measurement_temperature    123
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_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
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_diffrn_detector_area_resol_mean 10.000
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_diffrn_reflns_theta_max         27.43
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'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1963 Friedel Pairs'
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'Larson (1970) Crystallographic Computing eq. 22'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 1547777--1547780.cif.'
_cod_original_cell_volume        2023.83(16)
_cod_database_code               1547779