Hybrid Peptide Design. Hydrogen Bonded Conformations in Peptides Containing the Stereochemically Constrained γ-Amino Acid Residue, Gabapentin
Prema G. Vasudev; Kuppanna Ananda; Sunanda Chatterjee; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram; Journal of the American Chemical Society 129 (2007) 4039–4048; doi:10.1021/ja068910p

data_4109259
_publ_section_title
;
 Hybrid Peptide Design. Hydrogen Bonded Conformations in Peptides
 Containing the Stereochemically Constrained \g-Amino Acid Residue,
 Gabapentin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4039
_journal_page_last               4048
_journal_paper_doi               10.1021/ja068910p
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C21 H36 N2 O5'
_chemical_formula_sum            'C21 H36 N2 O5'
_chemical_formula_weight         396.52
_chemical_name_common            Boc-Ac6c-Gpn-OH
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 98.965(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.445(7)
_cell_length_b                   9.743(4)
_cell_length_c                   12.405(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2202.1(15)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'BRUKER AXS SMART APEX CCD with Mo source'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4077
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       Needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    'riding on C or N atom to which attached'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+0.4802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                3748
_reflns_number_total             4077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068910psi20061213_093642.cif
_cod_data_source_block           acgph
_cod_database_code               4109259