Development of Turn-On Probes for Acids Triggered by Aromaticity Enhancement Using Tricyclic Amidine Derivatives.
Matsumoto, Shota; Fuchi, Yasufumi; Usui, Kazuteru; Hirai, Go; Karasawa, Satoru; The Journal of organic chemistry 84 (2019) 6612–6622; doi:10.1021/acs.joc.9b00023

data_4034590
_publ_section_title
;
 Development of Turn-On Probes for Acids Triggered by Aromaticity
 Enhancement Using Tricyclic Amidine Derivatives.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6612
_journal_page_last               6622
_journal_paper_doi               10.1021/acs.joc.9b00023
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C12 H7 F6 N3'
_chemical_formula_sum            'C12 H7 F6 N3'
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.543(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.5879(3)
_cell_length_b                   10.6241(5)
_cell_length_c                   11.9829(6)
_cell_measurement_reflns_used    4949
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      3.69
_cell_volume                     583.50(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        68.05
_diffrn_reflns_theta_max         68.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_exptl_crystal_size_mid          0.200
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_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  879 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2008
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_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo9b00023_si_003.cif
_cod_data_source_block           DHI_polymer
_cod_original_cell_volume        583.49(5)
_cod_database_code               4034590