Flow electrochemical oxidation of <i>N</i>-nitrosamines to <i>N</i>-nitramines.
Ali, Rojan; Matsui, Kai; Šadauskis, Jānis; Catherall, Amanda; Wirth, Thomas; Chemical communications (Cambridge, England) 61 (2025) 13671–13674; doi:10.1039/d5cc03458b

data_7134885
_publ_section_title
;
 Flow electrochemical oxidation of <i>N</i>-nitrosamines to
 <i>N</i>-nitramines.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13671
_journal_page_last               13674
_journal_paper_doi               10.1039/d5cc03458b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C12 H22 N2 O2'
_chemical_formula_sum            'C12 H22 N2 O2'
_chemical_formula_weight         226.31
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
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_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0420
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.170
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_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0555P)^2^+0.6751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1601
_reflns_number_total             3014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03458b2.cif
_cod_data_source_block           bmk2313
_cod_depositor_comments
'Adding full bibliography for 7134884--7134885.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134885
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              27308
_shelx_hkl_checksum              41808