Exploring the Conformation of Mixed Cis- Trans α,β-Oligopeptoids: A Joint Experimental and Computational Study.
Dumonteil, Geoffrey; Bhattacharjee, Nicholus; Angelici, Gaetano; Roy, Olivier; Faure, Sophie; Jouffret, Laurent; Jolibois, Franck; Perrin, Lionel; Taillefumier, Claude; The Journal of organic chemistry 83 (2018) 6382–6396; doi:10.1021/acs.joc.8b00606

data_4035868
_publ_section_title
;
 Exploring the Conformation of Mixed Cis- Trans \a,\b-Oligopeptoids:
 A&#x00A0;Joint Experimental and Computational Study.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6382
_journal_page_last               6396
_journal_paper_doi               10.1021/acs.joc.8b00606
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C19 H28 N2 O4'
_chemical_formula_weight         348.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.830(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.322(12)
_cell_length_b                   5.730(4)
_cell_length_c                   19.274(13)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.70
_cell_measurement_theta_min      6.641
_cell_volume                     1915(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_unetI/netI     0.1864
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6655
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.210
_diffrn_reflns_theta_max         25.210
_diffrn_reflns_theta_min         3.727
_diffrn_source                   molybdene
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7270
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       platelet
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.914
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.068(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.0978
_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^)+(0.1311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1233
_reflns_number_total             2355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00606_si_002.cif
_cod_data_source_block           2018_GD155
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4035868
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69334
_shelx_hkl_checksum              77110