Pyrrolic Tripodal Receptors Effectively Recognizing Monosaccharides. Affinity Assessment through a Generalized Binding Descriptor
Cristina Nativi; Martina Cacciarini; Oscar Francesconi; Alberto Vacca; Gloriano Moneti; Andrea Ienco; Stefano Roelens; Journal of the American Chemical Society 129 (2007) 4377–4385; doi:10.1021/ja068754m

data_4109289
_publ_contact_author             'Roelens, Stefano'
_publ_contact_author_email       stefano.roelens@unifi.it
_publ_section_title
;
 Pyrrolic Tripodal Receptors Effectively Recognizing Monosaccharides.
 Affinity Assessment through a Generalized Binding Descriptor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4377
_journal_page_last               4385
_journal_paper_doi               10.1021/ja068754m
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H36 N6 O3, H2 O1'
_chemical_formula_sum            'C30 H38 N6 O4'
_chemical_formula_weight         546.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-11-23T13:29:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.53(4)
_cell_angle_beta                 112.03(4)
_cell_angle_gamma                105.56(5)
_cell_formula_units_Z            2
_cell_length_a                   11.123(6)
_cell_length_b                   11.647(6)
_cell_length_c                   13.344(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     1.5418
_cell_volume                     1419.1(16)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
        (compiled Jul 10 2006,00:11:42)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
        (compiled Jul 10 2006,00:11:42)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
        (compiled Jul 10 2006,00:11:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_orient_matrix_UB_11      0.0850623274
_diffrn_orient_matrix_UB_12      0.0520541412
_diffrn_orient_matrix_UB_13      0.1346335988
_diffrn_orient_matrix_UB_21      0.0854700471
_diffrn_orient_matrix_UB_22      -0.0818116979
_diffrn_orient_matrix_UB_23      -0.0117369867
_diffrn_orient_matrix_UB_31      0.1094334434
_diffrn_orient_matrix_UB_32      0.1130863096
_diffrn_orient_matrix_UB_33      -0.0003384918
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.1602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11184
_diffrn_reflns_theta_full        64.7
_diffrn_reflns_theta_max         64.7
_diffrn_reflns_theta_min         4.29
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
        (compiled Jul 10 2006,00:11:42)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            coulorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4444
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1615P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.3024
_reflns_number_gt                1841
_reflns_number_total             4444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068754msi20061206_025255.cif
_cod_data_source_block           orf33
_cod_original_cell_volume        1419.1(12)
_cod_database_code               4109289