Self-assembling properties of all γ-cyclic peptides containing sugar amino acid residues.
Guerra, Arcadio; Brea, Roberto J.; Amorín, Manuel; Castedo, Luis; Granja, Juan R.; Organic & biomolecular chemistry 10 (2012) 8762–8766; doi:10.1039/c2ob26612a

data_7153753
_publ_section_title
;
 Self-assembling properties of all \g-cyclic peptides containing sugar
 amino acid residues.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8762
_journal_page_last               8766
_journal_paper_doi               10.1039/c2ob26612a
_journal_volume                  10
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C66 H96 N8 O22'
_chemical_formula_sum            'C66 H96 N8 O22'
_chemical_formula_weight         1353.51
_chemical_name_common            AG.118-B
_chemical_name_systematic
;
?
;
_space_group_IT_number           180
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-30T18:10:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.8898(13)
_cell_length_b                   22.8898(13)
_cell_length_c                   32.1163(19)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.14
_cell_measurement_theta_min      2.18
_cell_measurement_wavelength     0.71073
_cell_volume                     14572.7(15)
_computing_cell_refinement       'APEX2 v2010.1-2 (Bruker AXS, 2010)'
_computing_data_collection       'APEX2 v2010.1-2 (Bruker AXS, 2010)'
_computing_data_reduction        'APEX2 v2010.1-2 (Bruker AXS, 2010)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            147356
_diffrn_reflns_theta_full        22.29
_diffrn_reflns_theta_max         22.29
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.39
_platon_squeeze_details
;
SQUEEZE - Procedure (cf. BYPASS-procedure -
P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, 194-201)
;
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     743
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1286P)^2^+12.7418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.219
_reflns_number_gt                2917
_reflns_number_total             3607
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ob26612a.txt
_cod_data_source_block           jg04bya3n
_cod_original_sg_symbol_Hall     'P 62 2 (004)'
_cod_database_code               7153753