Functionalized Helical β-Peptoids.
Wellhöfer, Isabelle; Frydenvang, Karla; Kotesova, Simona; Christiansen, Andreas M.; Laursen, Jonas S.; Olsen, Christian A.; The Journal of organic chemistry 84 (2019) 3762–3779; doi:10.1021/acs.joc.9b00218

data_4034253
_publ_contact_author
;
Karla Frydenvang
;
_publ_section_title
;
 Functionalized Helical \b-Peptoids.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3762
_journal_page_last               3779
_journal_paper_doi               10.1021/acs.joc.9b00218
_journal_volume                  84
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C99 H108 N6 O8, C7 H8, 2.411(C2 H3 N)'
_chemical_formula_sum            'C110.82 H123.23 N8.41 O8'
_chemical_formula_weight         1700.99
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.848(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.242(3)
_cell_length_b                   40.833(8)
_cell_length_c                   11.278(2)
_cell_measurement_reflns_used    25898
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.19
_cell_volume                     4805.3(18)
_computing_cell_refinement       'APEX2 v2016 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25898
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016-2. Reference: Krause et al. J.Appl.Cryst. 48 (2015) 3-10.
Part of Apex2 Suite 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1822
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         16109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.5983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                11758
_reflns_number_total             16109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9b00218_si_002.cif
_cod_data_source_block           iwe105-test2
_cod_original_cell_volume        4805.5(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4034253