Pd(II)-Catalyzed alkyne annulation through allylic isomerization: synthesis of spiro-cyclopentadiene pyrazolones.
Changmai, Sumi; Sultana, Sabera; Sarma, Bipul; Gogoi, Sanjib; Chemical communications (Cambridge, England) 57 (2021) 6027–6030; doi:10.1039/d1cc02155a

data_7128383
_publ_section_title
;
 Pd(II)-Catalyzed alkyne annulation through allylic isomerization:
 synthesis of spiro-cyclopentadiene pyrazolones.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6027
_journal_page_last               6030
_journal_paper_doi               10.1039/d1cc02155a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C38 H28 N2 O'
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_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;
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;
 Flack x determined using 1291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
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_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3622
_reflns_number_total             5081
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'Adding full bibliography for 7128382--7128383.cif.'
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