Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion.
Takagi, Koji; Ito, Kaede; Yamada, Yoshihiro; Nakashima, Takuya; Fukuda, Ryoichi; Ehara, Masahiro; Masu, Hyuma; The Journal of organic chemistry 82 (2017) 12173–12180; doi:10.1021/acs.joc.7b01967

data_4033124
_publ_section_title
;
 Synthesis and Optical Properties of Excited-State Intramolecular Proton
 Transfer Active \p-Conjugated Benzimidazole Compounds: Influence of
 Structural Rigidification by Ring Fusion.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12173
_journal_page_last               12180
_journal_paper_doi               10.1021/acs.joc.7b01967
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C15 H14 N2 O3'
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_chemical_name_common            C-dash
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 98.6035(10)
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_diffrn_reflns_av_R_equivalents  0.0120
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_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_number_reflns         2210
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_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.3741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 4033123--4033124.cif.'
_cod_original_cell_volume        1252.36(4)
_cod_database_code               4033124
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