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_4112498
_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_moiety         'C34 H48 N2 O10 '
_chemical_formula_sum            'C34 H48 N2 O10'
_chemical_formula_weight         644.76
_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                 95.856(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.287(3)
_cell_length_b                   20.037(8)
_cell_length_c                   10.151(4)
_cell_measurement_reflns_used    5312
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1676.7(11)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9831
_diffrn_measured_fraction_theta_max 0.9831
_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  0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            352
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2539
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.0003
_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         0.0479
_reflns_number_gt                2539
_reflns_number_total             3779
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja049336psi20040308_084111.cif
_cod_data_source_block           tBuAmide_from_EtOH
_cod_original_cell_volume        1676(1)
_cod_original_formula_sum        'C34 H48 N2 O10 '
_cod_database_code               4112498