Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the presence of Cu(ii): efficient synthesis of [5,5]-annulated N-fused heterocycles
Motornov, Vladimir A.; Tabolin, Andrey A.; Ioffe, Sema L.; New Journal of Chemistry 46 (2022) 4134–4141; doi:10.1039/D1NJ05332A

data_7061253
_publ_section_title
;
 Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the
 presence of Cu(ii): efficient synthesis of [5,5]-annulated N-fused
 heterocycles
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4134
_journal_page_last               4141
_journal_paper_doi               10.1039/D1NJ05332A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C19 H12 Cl N O S'
_chemical_formula_sum            'C19 H12 Cl N O S'
_chemical_formula_weight         337.81
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_audit_update_record
;
2021-09-03 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                73.2120(10)
_cell_angle_beta                 81.3380(10)
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_cell_measurement_reflns_used    9625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.96
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'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
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'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.140
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.2864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5443
_reflns_number_total             6388
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7061251--7061253.cif.'
_cod_database_code               7061253
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              56498