Cyclohexenynone Precursors: Preparation via Oxidative Dearomatization Strategy and Reactivity.
Qiu, Dachuan; Shi, Jiarong; Guo, Qianyu; Xu, Qiuxia; Li, Baosheng; Li, Yang; Journal of the American Chemical Society 140 (2018) 13214–13218; doi:10.1021/jacs.8b08915

data_4133203
_publ_section_title
;
 Cyclohexenynone Precursors: Preparation via Oxidative Dearomatization
 Strategy and Reactivity.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13214
_journal_page_last               13218
_journal_paper_doi               10.1021/jacs.8b08915
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C24 H24 O2 S'
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_cell_measurement_temperature    153(2)
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_cell_measurement_theta_min      3.355
_cell_volume                     1967.03(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.860
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_diffrn_reflns_theta_max         29.653
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.333
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+1.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3856
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08915_si_005.cif
_cod_data_source_block           qdc-11-45
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_res_checksum              85108
_shelx_hkl_checksum              96740