Selective Amine Recognition Driven by Host-Guest Proton Transfer and Salt Bridge Formation
Calogero Capici; Giuseppe Gattuso; Anna Notti; Melchiorre F. Parisi; Sebastiano Pappalardo; Giovanna Brancatelli; Silvano Geremia; Journal of Organic Chemistry 77 (2012) 9668–9675; doi:10.1021/jo301730m

data_4027651
_publ_section_title
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 Selective Amine Recognition Driven by Host-Guest Proton Transfer and Salt
 Bridge Formation
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9668
_journal_page_last               9675
_journal_paper_doi               10.1021/jo301730m
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C83 H123 N O7'
_chemical_formula_weight         1246.82
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_symmetry_cell_setting           triclinic
_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             2012-07-27T15:50:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.42(3)
_cell_angle_beta                 79.56(2)
_cell_angle_gamma                89.95(3)
_cell_formula_units_Z            4
_cell_length_a                   16.160(3)
_cell_length_b                   22.878(5)
_cell_length_c                   24.983(5)
_cell_measurement_temperature    446(2)
_cell_volume                     8425(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 0.886
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.77491
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32004
_diffrn_reflns_theta_full        0.5
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.57(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1687
_refine_ls_number_reflns         20296
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1603
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1334P)^2^+16.8322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3719
_refine_ls_wR_factor_ref         0.3766
_reflns_number_gt                18452
_reflns_number_total             20296
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo301730m_si_002.cif
_cod_data_source_block           iso4-p1
_cod_depositor_comments
;

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C166 H246 N2 O14'
_cod_original_formula_weight         2493.65
_cod_original_formula_units_Z            2
_cod_original_cell_volume        8425(3)
_cod_database_code               4027651