Nickel-catalysed regio- and stereoselective hydrocyanation of alkynoates and its mechanistic insights proposed by DFT calculations.
Arai, Shigeru; Nakazawa, Koichi; Yang, Xiao-Fei; Nakajima, Masaya; Harada, Shinji; Nishida, Atsushi; Organic & biomolecular chemistry 22 (2024) 3606–3610; doi:10.1039/d4ob00380b

data_7159904
_publ_section_title
;
 Nickel-catalysed regio- and stereoselective hydrocyanation of alkynoates
 and its mechanistic insights proposed by DFT calculations.
;
_journal_issue                   18
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3606
_journal_page_last               3610
_journal_paper_doi               10.1039/d4ob00380b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C11 H10 N2 O2'
_chemical_formula_sum            'C11 H10 N2 O2'
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_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
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_cell_angle_gamma                90.0000
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_cell_length_c                   12.7480(3)
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_cell_measurement_temperature    93
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.44
_cell_volume                     1999.88(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
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_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1449
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d4ob00380b2.cif
_cod_data_source_block           130510hoshi1
_cod_depositor_comments          'Adding full bibliography for 7159904.cif.'
_cod_original_cell_volume        1999.88(9)
_cod_database_code               7159904