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_7134884
_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         'C4 H8 N2 O2 S'
_chemical_formula_sum            'C4 H8 N2 O2 S'
_chemical_formula_weight         148.18
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
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'CrysAlisPro system (CCD 43.120a (release 16-04-2024))'
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         72.651
_diffrn_reflns_theta_min         6.782
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.120a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
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_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0706P)^2^+0.1994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                645
_reflns_number_total             699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03458b2.cif
_cod_data_source_block           tw2419
_cod_depositor_comments
'Adding full bibliography for 7134884--7134885.cif.'
_cod_database_code               7134884
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.460
_shelx_res_checksum              68387
_shelx_hkl_checksum              61833