Evaluation of a Cyclopentane-Based γ-Amino Acid for the Ability to Promote α/γ-Peptide Secondary Structure
Michael W. Giuliano; Stacy J. Maynard; Aaron M. Almeida; Andrew G. Reidenbach; Li Guo; Emily C. Ulrich; Ilia A. Guzei; Samuel H. Gellman; Journal of Organic Chemistry 78 (2013) 12351–12361; doi:10.1021/jo401501g

data_4028836
_publ_section_title
;
 Evaluation of a Cyclopentane-Based \g-Amino Acid for the Ability to
 Promote \a/\g-Peptide Secondary Structure
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              12351
_journal_page_last               12361
_journal_paper_doi               10.1021/jo401501g
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C22 H32 N2 O5'
_chemical_formula_weight         404.50
_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                92.56(3)
_cell_angle_beta                 95.52(4)
_cell_angle_gamma                101.11(4)
_cell_formula_units_Z            1
_cell_length_a                   5.041(3)
_cell_length_b                   10.187(6)
_cell_length_c                   10.943(7)
_cell_measurement_temperature    100(2)
_cell_volume                     547.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11924
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         69.46
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.3904
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             218
_exptl_crystal_size_max          1.64
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.0798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                3372
_reflns_number_total             3389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401501g_si_002.cif
_cod_data_source_block           gellman142
_cod_original_cell_volume        547.7(5)
_cod_database_code               4028836