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_1574309
_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         'C9 H17 N O'
_chemical_formula_sum            'C9 H17 N O'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2024-10-02 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
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_diffrn_radiation_type           CuK\a
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_diffrn_source                   'Incoatec I\mS Cu microsource'
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_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.2430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08331h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1574308--1574310.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574309
_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             FHBK4-142
_cambridge_data_id               CH_B1_0080
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              16973