Aromatic β-sheet foldamers based on tertiary squaramides
Atcher, Joan; Nagai, Aki; Mayer, Peter; Maurizot, Victor; Tanatani, Aya; Huc, Ivan; Chemical Communications  (2019) –; doi:10.1039/C9CC04849A

data_7123956
_publ_section_title
;
 Aromatic \b-sheet foldamers based on tertiary squaramides
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04849A
_journal_year                    2019
_chemical_formula_moiety         'C109 H114 N14 O20'
_chemical_formula_sum            'C109 H114 N14 O20'
_chemical_formula_weight         1940.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                C109H114N14O20_ja290_huc
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-17 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.064(2)
_cell_angle_beta                 96.215(4)
_cell_angle_gamma                96.776(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6470(6)
_cell_length_b                   23.8157(6)
_cell_length_c                   24.7874(6)
_cell_measurement_reflns_used    22111
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.2220
_cell_measurement_theta_min      2.2960
_cell_volume                     6555.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64400
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.540
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'FRX rotating anode'
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1311
_refine_ls_number_reflns         25205
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1676P)^2^+9.5946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3382
_refine_ls_wR_factor_ref         0.3636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16793
_reflns_number_total             25205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04849a2.cif
_cod_data_source_block           jau_290_sq
_cod_database_code               7123956
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              79124
_shelx_fab_checksum              36103