Positive Homotropic Allosteric Binding of Benzenediols in a Hydrindacene-Based Exoditopic Receptor: Cooperativity in Amide Hydrogen Bonding
Hidetoshi Kawai; Ryo Katoono; Kouki Nishimura; Shunsuke Matsuda; Kenshu Fujiwara; Takashi Tsuji; Takanori Suzuki; Journal of the American Chemical Society 126 (2004) 5034–5035; doi:10.1021/ja049336p

data_4112502
_publ_section_title
;
 Positive Homotropic Allosteric Binding of Benzenediols in a
 Hydrindacene-Based Exoditopic Receptor: Cooperativity in Amide Hydrogen
 Bonding
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5034
_journal_page_last               5035
_journal_paper_doi               10.1021/ja049336p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C67 H66 N2 O11'
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_cell_angle_gamma                77.093(1)
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_cell_length_b                   17.022(1)
_cell_length_c                   19.613(3)
_cell_measurement_temperature    123.2
_cell_volume                     2846.3(6)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
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_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_exptl_absorpt_coefficient_mu    0.085
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_exptl_crystal_description       plate
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_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0602
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_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja049336psi20040308_084242.cif
_cod_data_source_block           TritylAmide
_cod_original_cell_volume        2846.5(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C67 H66 N2 O11 '
_cod_database_code               4112502