Facile preparation of dihydro-1,4-benzothiazine derivatives via oxidative ring-expansion of 2-aminobenzothiazoles with olefins
Sun, Qing; Bao, Xiaoguang; Chemical Communications  (2022) –; doi:10.1039/D1CC06756G

data_7129593
_publ_section_title
;
 Facile preparation of dihydro-1,4-benzothiazine derivatives via oxidative
 ring-expansion of 2-aminobenzothiazoles with olefins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06756G
_journal_year                    2022
_chemical_formula_moiety         'C15 H11 Br N2 S'
_chemical_formula_sum            'C15 H11 Br N2 S'
_chemical_formula_weight         331.23
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_space_group_name_Hall           '-P 2yn'
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Olex2 1.2
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2021-05-12 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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  5 omega   31.00   65.00   1.0000    2.0000
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  6 omega   37.00   83.00   1.0000    2.0000
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  7 omega   40.00   70.00   1.0000    2.0000
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  8 omega  148.00  173.00   1.0000    2.0000
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  9 omega   44.00   70.00   1.0000    2.0000
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 11 omega  122.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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 12 omega   62.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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    -      114.0000   45.0000 -150.0000 30

 15 omega   55.00   83.00   1.0000    2.0000
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 17 omega  152.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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 18 omega  109.00  135.00   1.0000    2.0000
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 20 omega   31.00  103.00   1.0000    2.0000
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 25 omega   45.00   71.00   1.0000    2.0000
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 27 omega   88.00  148.00   1.0000    2.0000
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 30 omega   88.00  129.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
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'w=1/[\s^2^(Fo^2^)+(0.1110P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
;
_shelx_res_checksum              13905
_olex2_submission_special_instructions 'No special instructions were received'