Acid-catalyzed allenylation of pyrazolones with propargyl alcohols.
Zhang, Wande; Wei, Shiqiang; Qu, Jingping; Wang, Baomin; Organic & biomolecular chemistry 19 (2021) 4992–5001; doi:10.1039/d1ob00592h

data_7158077
_publ_section_title
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 Acid-catalyzed allenylation of pyrazolones with propargyl alcohols.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4992
_journal_page_last               5001
_journal_paper_doi               10.1039/d1ob00592h
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C43 H32 N2 O'
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_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-27 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
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_cell_length_c                   19.350(2)
_cell_measurement_reflns_used    1972
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_cell_volume                     3314.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
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_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3213
_reflns_number_total             5832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob00592h2.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7158077.cif.
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_cod_original_cell_volume        3314.8(7)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7158077