Organocatalytic Asymmetric Michael-Hemiacetalization Reaction Between 2-Hydroxyacetophenones and Enals: A Route to Chiral β,γ-Disubstituted γ-Butyrolactones.
Balha, Megha; Mondal, Buddhadeb; Sahoo, Subas Chandra; Pan, Subhas Chandra; The Journal of organic chemistry 82 (2017) 6409–6416; doi:10.1021/acs.joc.7b00363

data_4032759
_publ_section_title
;
 Organocatalytic Asymmetric Michael-Hemiacetalization Reaction Between
 2-Hydroxyacetophenones and Enals: A Route to Chiral \b,\g-Disubstituted
 \g-Butyrolactones.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6409
_journal_page_last               6416
_journal_paper_doi               10.1021/acs.joc.7b00363
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C17 H13 Br O3'
_chemical_formula_sum            'C17 H13 Br O3'
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_cell_angle_beta                 90.00
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 1.000
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_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             696
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2110
_reflns_number_total             2619
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_cod_data_source_file            jo7b00363_si_002.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1453.9(4)
_cod_database_code               4032759