Quantification of the effects of n-π* interactions on the H-bonding properties of amide groups
Hanna, Fergal E.; Bond, Andrew D.; Hunter, Christopher A.; Chemical Science 16 (2025) 7894–7901; doi:10.1039/D4SC08331H

data_1574310
_publ_section_title
;
 Quantification of the effects of n-\p* interactions on the H-bonding
 properties of amide groups
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7894
_journal_page_last               7901
_journal_paper_doi               10.1039/D4SC08331H
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C14 H24 N2 O2'
_chemical_formula_sum            'C14 H24 N2 O2'
_chemical_formula_weight         252.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                73.160(2)
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_cell_measurement_temperature    180(2)
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_cell_volume                     692.85(5)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
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_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_number            10181
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_min         3.707
_diffrn_source                   'Incoatec I\mS Cu microsource'
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_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0492
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_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^)+(0.0662P)^2^+0.2182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2231
_reflns_number_total             2512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08331h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1574308--1574310.cif.'
_cod_database_code               1574310
_cambridge_user_name             'Fergal Hanna'
_cambridge_user_crsid            feh27
_cambridge_supervisor_name       'Chris Hunter'
_cambridge_supervisor_crsid      ch664
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             FHBK4-158
_cambridge_data_id               CH_B1_0083
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              69077