Right-Handed Helical Foldamers Consisting of De Novo d-AApeptides.
Teng, Peng; Ma, Ning; Cerrato, Darrell Cole; She, Fengyu; Odom, Timothy; Wang, Xiang; Ming, Li-June; van der Vaart, Arjan; Wojtas, Lukasz; Xu, Hai; Cai, Jianfeng; Journal of the American Chemical Society 139 (2017) 7363–7369; doi:10.1021/jacs.7b03007

data_4126043
_publ_section_title
;
 Right-Handed Helical Foldamers Consisting of De Novo d-AApeptides.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7363
_journal_page_last               7369
_journal_paper_doi               10.1021/jacs.7b03007
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C83 H100 Cl3 N15 O18 S3, 2.5(C4H8O), 0.5(CH3CN)'
_chemical_formula_sum            'C94 H121.5 Cl3 N15.5 O20.5 S3'
_chemical_formula_weight         1999.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8067(3)
_cell_length_b                   20.7486(5)
_cell_length_c                   35.9788(9)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.5
_cell_measurement_theta_min      2.25
_cell_volume                     10306.8(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            92758
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.017
_diffrn_reflns_theta_min         2.458
_diffrn_source
'INCOATEC Imus micro-focus source'_diffrn_detector_area_resol_mean'
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  0.5217
_exptl_absorpt_correction_T_min  0.3808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 7222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(4)
_refine_ls_extinction_coef       0.00097(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         18639
_refine_ls_number_restraints     311
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+4.1551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                17271
_reflns_number_total             18639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03007_si_002.cif
_cod_data_source_block           TP_G80_1_0m
_cod_depositor_comments
'Adding full bibliography for 4126041--4126043.cif.'
_cod_original_formula_sum        'C94 H121.50 Cl3 N15.50 O20.50 S3'
_cod_database_code               4126043
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.433
_shelx_estimated_absorpt_t_max   0.774
_shelx_res_checksum              54750
_shelx_hkl_checksum              95518