Stereospecific Synthesis of Highly Substituted Piperazines via an One-Pot Three Component Ring-Opening Cyclization from N-Activated Aziridines, Anilines, and Propargyl Carbonates.
Chauhan, Navya; Pradhan, Sajan; Ghorai, Manas K.; The Journal of organic chemistry 84 (2019) 1757–1765; doi:10.1021/acs.joc.8b02259

data_4035940
_publ_section_title
;
 Stereospecific Synthesis of Highly Substituted Piperazines via an One-Pot
 Three Component Ring-Opening Cyclization from N-Activated Aziridines,
 Anilines, and Propargyl Carbonates.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1757
_journal_page_last               1765
_journal_paper_doi               10.1021/acs.joc.8b02259
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         '2(C24 H24 N2 O2 S)'
_chemical_formula_sum            'C48 H48 N4 O4 S2'
_chemical_formula_weight         809.02
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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Olex2 1.2-alpha
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4035940
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00H(H00H,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C00B(H00C), C00C(H00D), C00D(H00E), C00E(H00F),
 C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00R(H00R), C00S(H00S)
2.d Idealised Me refined as rotating group:
 C00T(H00T,H00U,H00V)
;
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_olex2_submission_special_instructions 'No special instructions were received'