Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via Cyclocondensation of β-Ketosulfones and o-Formyl Allylbenzenes.
Hsueh, Nai-Chen; Chen, Hsing-Yin; Chang, Meng-Yang; The Journal of organic chemistry 82 (2017) 13324–13332; doi:10.1021/acs.joc.7b02425

data_4033246
_publ_section_title
;
 Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via
 Cyclocondensation of \b-Ketosulfones and o-Formyl Allylbenzenes.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13324
_journal_page_last               13332
_journal_paper_doi               10.1021/acs.joc.7b02425
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C53 H48 Cl2 F2 O10 S2'
_chemical_formula_weight         1017.93
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
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_cell_formula_units_Z            2
_cell_length_a                   24.9437(14)
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_cell_length_c                   11.5489(6)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_number            20911
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Lump
_exptl_crystal_F_000             1060
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_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.3066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4577
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02425_si_001.cif
_cod_data_source_block           170511lt_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4033244--4033250.cif.
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_cod_database_code               4033246
_shelxl_version_number           2014/6
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_shelx_hkl_checksum              60610
_shelx_fab_checksum              57401