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_4112500
_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            'C76 H72 N2 O14'
_chemical_formula_weight         1237.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.5078(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.343(2)
_cell_length_b                   13.7657(7)
_cell_length_c                   18.3825(6)
_cell_measurement_temperature    110.2
_cell_volume                     3141.3(5)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9615
_diffrn_measured_fraction_theta_max 0.9615
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19891
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4973
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.0017
_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         0.0728
_reflns_number_gt                4973
_reflns_number_total             7205
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja049336psi20040308_084201.cif
_cod_data_source_block           resorcinol-TrtAmide_from_e
_cod_original_cell_volume        3141.2(5)
_cod_original_formula_sum        'C76 H72 N2 O14 '
_cod_database_code               4112500