Short Azapeptides of Folded Structures in Aqueous Solutions.
Yan, Xiao-Sheng; Luo, Huan; Zou, Kun-Shan; Cao, Jin-Lian; Li, Zhao; Jiang, Yun-Bao; ACS omega 3 (2018) 4786–4790; doi:10.1021/acsomega.8b00041

data_4515959
_publ_section_title
;
 Short Azapeptides of Folded Structures in Aqueous Solutions.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              4786
_journal_page_last               4790
_journal_paper_doi               10.1021/acsomega.8b00041
_journal_volume                  3
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C15 H22 N4 O2 S, H2 O'
_chemical_formula_sum            'C15 H24 N4 O3 S'
_chemical_formula_weight         340.44
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_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                 107.618(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0167(3)
_cell_length_b                   7.5935(2)
_cell_length_c                   12.5060(3)
_cell_measurement_reflns_used    4169
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.6920
_cell_measurement_theta_min      4.9700
_cell_volume                     906.61(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7635
_diffrn_reflns_theta_full        65.67
_diffrn_reflns_theta_max         65.67
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0451P)^2^+4.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                2696
_reflns_number_total             2950
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b00041_si_003.cif
_cod_data_source_block           p
_cod_database_code               4515959