DBU-Promoted [4 + 4] Domino Cycloaddition of Ynones with Benzylidenepyrazolones To Access Eight-Membered Cyclic Ethers.
Cheng, Cheng; Zhang, Jiayong; Wang, Xue; Miao, Zhiwei; The Journal of organic chemistry 83 (2018) 5450–5457; doi:10.1021/acs.joc.8b00352

data_4034802
_publ_section_title
;
 DBU-Promoted [4 + 4] Domino Cycloaddition of Ynones with
 Benzylidenepyrazolones To Access Eight-Membered Cyclic Ethers.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5450
_journal_page_last               5457
_journal_paper_doi               10.1021/acs.joc.8b00352
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C27 H24 N2 O2'
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_cell_length_c                   12.0696(13)
_cell_measurement_reflns_used    5611
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9662
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0657
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+0.1724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3521
_reflns_number_total             4329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00352_si_002.cif
_cod_data_source_block           r20180417b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1077.2(2)
_cod_database_code               4034802
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_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              3436
_shelx_hkl_checksum              40650