Three-Component Cycloaddition To Synthesize Aziridines and 1,2,3-Triazolines.
Chen, Shuqi; Yao, Yongqi; Yang, Wen; Lin, Qifu; Wang, Lin; Li, Huanyong; Chen, Donghan; Tan, Yun; Yang, Dingqiao; The Journal of organic chemistry 84 (2019) 11863–11872; doi:10.1021/acs.joc.9b01713

data_4034428
_publ_section_title
;
 Three-Component Cycloaddition To Synthesize Aziridines and
 1,2,3-Triazolines.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              11863
_journal_page_last               11872
_journal_paper_doi               10.1021/acs.joc.9b01713
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C19 H19 N O6 S'
_chemical_formula_sum            'C19 H19 N O6 S'
_chemical_formula_weight         389.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-17
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_length_b                   9.7689(6)
_cell_length_c                   10.3324(6)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_measurement_details
;
  1 omega  -35.00   10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  2 omega   11.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  135.00  160.00   1.0000    1.0000
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  4 omega   60.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000 -150.0000 47

  5 omega   37.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  -90.0000 30

  6 omega   37.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -89.0000  -26.1592 87

  7 omega   82.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000   83.4782 26

  8 omega   77.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -88.0000  179.4322 26

  9 omega   60.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -92.0000  154.2845 68

 10 omega   47.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000    0.0000 29

 11 omega   39.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   90.0000 38

 12 omega   39.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -94.0000  120.0000 33

 13 omega   28.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -88.0000  179.4322 25

 14 omega   23.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000  150.0000 25

 15 omega   61.00  151.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   30.0000  150.0000 90

 16 omega   35.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.8684  178.0000   90.0000 72

 17 omega   18.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000    0.0000  -60.0000 118

 18 omega   25.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -30.0000 52

 19 omega   21.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000 -120.0000 46

 20 omega   19.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -88.0000  -95.8520 74

 21 omega  -34.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       32.8684  -77.0000  150.0000 97

 22 omega  -96.00  -55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.8684  -77.0000 -150.0000 41
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_theta_min         4.53
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
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_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.1999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00F(H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O)
2.c Idealised Me refined as rotating group:
 C00P(H00c,H00e,H00g), C00Q(H00i,H00n,H00p), C00R(H00q,H00r,H00s)
;
_olex2_submission_special_instructions 'No special instructions were received'