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_4029938
_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_moiety         'C60 H99 N27 O12, C H4 O '
_chemical_formula_sum            'C61 H103 N27 O13'
_chemical_formula_weight         1422.71
_chemical_name_systematic
; 
 Boc-(Leu-Leu-(R,R)Ac5(N3))3-OMe.MeOH
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.761(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8670(7)
_cell_length_b                   23.2902(18)
_cell_length_c                   15.3789(11)
_cell_measurement_reflns_used    20453
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     3883.9(5)
_computing_structure_refinement  'SHELXD (Seldrick & Gould, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1694
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21727
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+0.4693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                3519
_reflns_number_total             5042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo501493x_si_004.cif
_cod_data_source_block           taka9m
_cod_depositor_comments
'Adding full bibliography for 4029935--4029938.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4029938