Synthesis, structures, and properties of nine-, twelve-, and eighteen-membered N-benzyloxyethyl cyclic alpha-peptoids.
Maulucci, N; Izzo, I; Bifulco, G; Aliberti, A; De Cola, C; Comegna, D; Gaeta, C; Napolitano, A; Pizza, C; Tedesco, C; Flot, D; De Riccardis, F; Chemical communications (Cambridge, England)  (2008) 3927–3929; doi:10.1039/b806508j

data_7103304
_publ_section_title
;
 Synthesis, structures, and properties of nine-, twelve-, and
 eighteen-membered N-benzyloxyethyl cyclic alpha-peptoids.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3927
_journal_page_last               3929
_journal_paper_doi               10.1039/b806508j
_journal_year                    2008
_chemical_formula_moiety         'C168 H168 N30 O66 Sr3, 2 H2O'
_chemical_formula_sum            'C168 H172 N30 O68 Sr3'
_chemical_formula_weight         3958.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.304(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.895(5)
_cell_length_b                   24.546(3)
_cell_length_c                   19.252(3)
_cell_measurement_reflns_used    57370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      1.97
_cell_volume                     8875(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'ESRF beamline ID23-2 MD2m diffractometer'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.87300
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20223
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4087
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+42.0039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                9365
_reflns_number_total             10251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806508j.txt
_cod_data_source_block           pic2re2
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7103304