Intramolecular nitrogen insertion of oxime ester to access aminated N-heterocycles
Wang, Han; Feng, Jing; Liu, Dan-Ni; Yu, Mingming; Xu, Ze-Feng; Li, Chuan-Ying; Green Chemistry 27 (2025) 9445–9451; doi:10.1039/D5GC02482J

data_1575134
_publ_section_title
;
 Intramolecular nitrogen insertion of oxime ester to access aminated
 N-heterocycles
;
_journal_issue                   31
_journal_name_full               'Green Chemistry'
_journal_page_first              9445
_journal_page_last               9451
_journal_paper_doi               10.1039/D5GC02482J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C19 H12 N2 S'
_chemical_formula_sum            'C19 H12 N2 S'
_chemical_formula_weight         300.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
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_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    293.15
_cell_measurement_theta_max      73.4110
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0434
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_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_reflns_theta_full        67.679
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_exptl_absorpt_coefficient_mu    1.935
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_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
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_exptl_crystal_description       block
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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^)+(0.1040P)^2^+0.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2270
_reflns_number_total             2762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc02482j2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575133--1575135.cif.'
_cod_database_code               1575134
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.787
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00O(H00O), C00U(H00U), C00W(H00W), C00Z(H00Z),
 C011(H011), C013(H013), C014(H014), C015(H015), C017(H017), C19(H19)
;
_shelx_res_checksum              76110
_shelx_hkl_checksum              18262
_olex2_submission_special_instructions 'No special instructions were received'