An in-tether sulfilimine chiral center induces β-turn conformation in short peptides.
Lin, Huacan; Jiang, Yixiang; Hu, Kuan; Zhang, Qingzhou; He, Chuanxin; Wang, Tao; Li, Zigang; Organic & biomolecular chemistry 14 (2016) 9993–9999; doi:10.1039/c6ob01805j

data_7155296
_publ_section_title
;
 An in-tether sulfilimine chiral center induces \b-turn conformation in
 short peptides.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9993
_journal_page_last               9999
_journal_paper_doi               10.1039/c6ob01805j
_journal_volume                  14
_journal_year                    2016
_chemical_formula_moiety         'C25 H38 N6 O7 S2'
_chemical_formula_sum            'C25 H38 N6 O7 S2'
_chemical_formula_weight         598.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-08-08 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.685(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.529(4)
_cell_length_b                   9.1486(18)
_cell_length_c                   21.563(5)
_cell_measurement_reflns_used    3534
_cell_measurement_temperature    113
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      22.80
_cell_volume                     3050.5(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54106
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.180
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5495
_refine_ls_number_restraints     16
_refine_ls_R_factor_gt           0.1171
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.1200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3475
_reflns_number_gt                4847
_reflns_number_total             5495
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ob01805j2.cif
_cod_data_source_block           '__Huancan-130806-P21m'
_cod_depositor_comments
'Adding full bibliography for 7155296--7155297.cif.'
_cod_database_code               7155296