Helical Peptide-foldamers having a chiral five-membered ring amino Acid with two azido functional groups.
Oba, Makoto; Takazaki, Hiroomi; Kawabe, Naomi; Doi, Mitsunobu; Demizu, Yosuke; Kurihara, Masaaki; Kawakubo, Hiromu; Nagano, Masanobu; Suemune, Hiroshi; Tanaka, Masakazu; The Journal of organic chemistry 79 (2014) 9125–9140; doi:10.1021/jo501493x

data_4029935
_publ_section_title
;
 Helical Peptide-foldamers having a chiral five-membered ring amino Acid
 with two azido functional groups.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9125
_journal_page_last               9140
_journal_paper_doi               10.1021/jo501493x
_journal_volume                  79
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_sum            'C42 H70 N18 O9'
_chemical_formula_weight         971.16
_chemical_name_systematic
; 
 Boc-(Leu-Leu-Ac5N3)2-OMe
;
_space_group_IT_number           1
_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_method           SHELXL-97
_cell_angle_alpha                74.337(3)
_cell_angle_beta                 75.436(3)
_cell_angle_gamma                81.902(3)
_cell_formula_units_Z            3
_cell_length_a                   13.361(2)
_cell_length_b                   16.306(3)
_cell_length_c                   20.844(3)
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      2.17
_cell_volume                     4219.0(12)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINTPLUS (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Seldrick & Gould, 1996)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS SMART APEX (CCD area detector)'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator
'Bruker AXS Montel (conforcal multilayer optics)'
_diffrn_radiation_source         'MacScience M18XCE (rotating anode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29087
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_count 29087
_diffrn_standards_interval_time  780
_diffrn_standards_number         150
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack (1983), w0 Friedel pairs'
_refine_ls_abs_structure_Flack   0.3(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1864
_refine_ls_number_reflns         13342
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+3.4912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                10864
_reflns_number_total             13342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo501493x_si_003.cif
_cod_data_source_block           takaz6
_cod_depositor_comments
'Adding full bibliography for 4029935--4029938.cif.'
_cod_original_cell_volume        4219.1(12)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4029935