Substrate-controlled, PBu<sub>3</sub>-catalyzed annulation of phenacylmalononitriles with allenoates enables tunable access to cyclopentenes.
Vaishanv, Narendra Kumar; Chandrasekharan, Sanoop P.; Zaheer, Mohd Khalid; Kant, Ruchir; Mohanan, Kishor; Chemical communications (Cambridge, England) 56 (2020) 11054–11057; doi:10.1039/d0cc04688d

data_7127049
_publ_section_title
;
 Substrate-controlled, PBu<sub>3</sub>-catalyzed annulation of
 phenacylmalononitriles with allenoates enables tunable access to
 cyclopentenes.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11054
_journal_page_last               11057
_journal_paper_doi               10.1039/d0cc04688d
_journal_volume                  56
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 H18 N2 O3'
_chemical_formula_sum            'C18 H18 N2 O3'
_chemical_formula_weight         310.34
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_symmetry_space_group_name_H-M   'P -1'
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_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_exptl_absorpt_process_details   ' SADABS-2016/2'
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_exptl_crystal_density_method    'Not Measured'
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_exptl_crystal_size_mid          0.210
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_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.3357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
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_reflns_number_gt                3520
_reflns_number_total             3943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc04688d2.cif
_cod_data_source_block           xxx
_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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'Constr' was changed
to 'constr' 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.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7127049--7127050.cif.
;
_cod_database_code               7127049