Three-Component Cascade Reactions with 2,3-Diketoesters: A Novel Metal-Free Synthesis of 5-Vinyl-pyrrole and 4-Hydroxy-indole Derivatives.
Sha, Qiang; Arman, Hadi; Doyle, Michael P.; Organic letters 17 (2015) 3876–3879; doi:10.1021/acs.orglett.5b01855

data_1529193
_publ_section_title
;
 Three-Component Cascade Reactions with 2,3-Diketoesters: A Novel
 Metal-Free Synthesis of 5-Vinyl-pyrrole and 4-Hydroxy-indole Derivatives.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3876
_journal_page_last               3879
_journal_paper_doi               10.1021/acs.orglett.5b01855
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C23 H20 Br N O2'
_chemical_formula_sum            'C23 H20 Br N O2'
_chemical_formula_weight         422.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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scan:
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scan:
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scan:
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            Exp time: 30.0000
       Rotation axis: Omega
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scan:
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         Image width: 0.5000
            Exp time: 30.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
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              2theta: -35.0583
scan:
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               Slice: -115.0000 - -85.0000
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       Rotation axis: Omega
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                 Phi: 0.0000
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_diffrn_measurement_device
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AFC12 (Right): Kappa 3 circle
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_diffrn_reflns_av_unetI/netI     0.0448
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.491
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_diffrn_source                   'Sealed Tube'
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_diffrn_source_power             2.0
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_exptl_crystal_colour            Colorless
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_exptl_crystal_description       plate
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.4550P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b01855_si_002.cif
_cod_data_source_block           cd1327a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529193.cif.
;
_cod_database_code               1529193
_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 Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C7(H7), C13(H13), C20(H20), C10(H10), C11(H11), C18(H18),
 C17(H17), C6(H6), C19(H19)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_shelx_res_checksum              52064
_shelx_hkl_checksum              47442
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'GLASS FIBER'
_olex2_submission_special_instructions 'No special instructions were received'