DABCO-catalyzed unusual [4 + 2] cycloaddition reaction: non-substituted allenoate acts as a four-carbon synthon and facile synthesis of spirooxindoles.
Liu, Yufen; Du, Yanlong; Yu, Aimin; Mu, Haifeng; Meng, Xiangtai; Organic & biomolecular chemistry 14 (2016) 1226–1230; doi:10.1039/c5ob02383a

data_7154850
_publ_section_title
;
 DABCO-catalyzed unusual [4 + 2] cycloaddition reaction: non-substituted
 allenoate acts as a four-carbon synthon and facile synthesis of
 spirooxindoles.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1226
_journal_page_last               1230
_journal_paper_doi               10.1039/c5ob02383a
_journal_volume                  14
_journal_year                    2016
_chemical_formula_sum            'C22 H24 Br N O6'
_chemical_formula_weight         478.33
_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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;
2015-08-11 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                66.864(4)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
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_diffrn_reflns_theta_max         74.381
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_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
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_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0928P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20886
_reflns_number_total             26251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob02383a2.cif
_cod_data_source_block           A150508D_twin1_hklf5
_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/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7154849--7154851.cif.
;
_cod_database_code               7154850
_shelxl_version_number           2013-2
_shelx_res_checksum              49747