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_4126042
_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_formula_sum            'C56 H103 N19 O23 S4'
_chemical_formula_weight         1538.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6.40
_cell_length_a                   19.623(8)
_cell_length_b                   19.612(8)
_cell_length_c                   36.770(15)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10.17
_cell_measurement_theta_min      2.29
_cell_volume                     14151(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Pilatus 1M '
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41425
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            63019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        13.305
_diffrn_reflns_theta_max         13.305
_diffrn_reflns_theta_min         0.646
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, 2016/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
;
 Flack x determined using 2510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     1376
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.1081
_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^)+(0.1673P)^2^+38.1657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2749
_refine_ls_wR_factor_ref         0.3030
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7688
_reflns_number_total             10066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03007_si_005.cif
_cod_data_source_block           TP_H_054_1
_cod_depositor_comments
'Adding full bibliography for 4126041--4126043.cif.'
_cod_original_cell_volume        14150(10)
_cod_database_code               4126042
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              91703
_shelx_hkl_checksum              82068