Amide Bond Hydrolysis of Peptoids
Ghosh, Pritam; Ruan, Guilin; Fridman, Natalia; Maayan, Galia; Chemical Communications  (2022) –; doi:10.1039/D2CC02717H

data_7130456
_publ_section_title
;
 Amide Bond Hydrolysis of Peptoids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02717H
_journal_year                    2022
_chemical_formula_moiety
'C62 H68 Cu2 N12 O10, 4(Cl O4), 4(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C70 H84 Cl4 Cu2 N16 O28'
_chemical_formula_weight         1866.41
_chemical_name_common            'Galia79b (Pritam)'
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.134(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.360(3)
_cell_length_b                   9.5805(16)
_cell_length_c                   24.673(4)
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.124
_cell_measurement_theta_min      1.378
_cell_volume                     4087.1(12)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.1847
_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       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24996
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.124
_diffrn_reflns_theta_max         25.124
_diffrn_reflns_theta_min         1.378
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       needle
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0962
_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^)+(0.0798P)^2^+10.5924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5885
_reflns_number_total             7202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02717h2.cif
_cod_data_source_block           Galia79b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130456
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              50
_shelx_hkl_checksum              65853