Increasing the Functional Group Diversity in Helical β-Peptoids: Achievement of Solvent- and pH-Dependent Folding
Wellhöfer, Isabelle; Beck, Janina; Frydenvang, Karla; Bräse, Stefan; Olsen, Christian A.; The Journal of Organic Chemistry  (2020) –; doi:10.1021/acs.joc.0c00780

data_4038684
_publ_contact_author
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Karla Frydenvang
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_publ_section_title
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 Increasing the Functional Group Diversity in Helical \b-Peptoids:
 Achievement of Solvent- and pH-Dependent Folding
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_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00780
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C13 H14 Cl N'
_chemical_formula_weight         219.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.959(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2971(4)
_cell_length_b                   5.3701(2)
_cell_length_c                   10.6919(4)
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      70.049
_cell_measurement_theta_min      4.150
_cell_volume                     589.01(4)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.049
_diffrn_reflns_theta_min         4.150
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6081
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2210
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0281P)^2^+0.0634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                2012
_reflns_number_total             2210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00780_si_003.cif
_cod_data_source_block           iwe313
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4038684
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.865
_exptl_absorpt_special_details
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SADABS-2016-2. Reference: Krause et al. J.Appl.Cryst. 48 (2015) 3-10.
Part of Apex2 Suite 
;