Tandem α-Arylation/Cyclization of 4-Haloacetoacetates with Arynes: A Metal-Free Approach toward 4-Aryl-3-(2 H)-furanones.
John, Jubi; Omanakuttan, Vishnu K.; T, Aneeja; Suresh, Cherumuttathu H.; Jones, Peter G.; Hopf, Henning; The Journal of organic chemistry 84 (2019) 5957–5964; doi:10.1021/acs.joc.9b00488

data_4034370
_publ_section_title
;
 Tandem \a-Arylation/Cyclization of 4-Haloacetoacetates with Arynes: A
 Metal-Free Approach toward 4-Aryl-3-(2 H)-furanones.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5957
_journal_page_last               5964
_journal_paper_doi               10.1021/acs.joc.9b00488
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C12 H12 O3'
_chemical_formula_weight         204.22
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_cell_angle_alpha                90.00
_cell_angle_beta                 111.935(4)
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_cell_length_a                   15.6759(5)
_cell_length_b                   7.2560(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7563
_cell_measurement_theta_min      2.2634
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_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Siemens XP'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        30.50
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_exptl_absorpt_coefficient_mu    0.095
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
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_refine_ls_number_parameters     137
_refine_ls_number_reflns         3099
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_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.1945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2814
_reflns_number_total             3099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9b00488_si_002.cif
_cod_data_source_block           kriep
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2042.82(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4034370