An Oligomeric Ser-Pro Dipeptide Mimetic Assuming the Polyproline II Helix Conformation
Peter Tremmel; Armin Geyer; Journal of the American Chemical Society 124 (2002) 8548–8549; doi:10.1021/ja026098u

data_4114966
_publ_section_title
;
 An Oligomeric Ser-Pro Dipeptide Mimetic Assuming the Polyproline II Helix
 Conformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8548
_journal_page_last               8549
_journal_paper_doi               10.1021/ja026098u
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C15 H24 N2 O8 S1'
_chemical_formula_sum            'C15 H24 N2 O8 S'
_chemical_formula_weight         784.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7940(8)
_cell_length_b                   15.7940(8)
_cell_length_c                   15.1279(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_volume                     3773.7(4)
_computing_cell_refinement       Celdim
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'HELENA (A.L.Spek)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       w2q-scans
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7448
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.27
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.191
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.8920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                4026
_reflns_number_total             6649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026098u.cif
_cod_data_source_block           k363
_cod_database_code               4114966