Fluoronitroalkenes in tandem [4 + 1]/[3 + 2]-cycloaddition: one-pot three-component assembly of fluorinated bicyclic nitroso acetals
Motornov, Vladimir A.; Tabolin, Andrey A.; Novikov, Roman A.; Nelyubina, Yulia V.; Nenajdenko, Valentine G.; Ioffe, Sema L.; Organic Chemistry Frontiers 5 (2018) 2588–; doi:10.1039/C8QO00623G

data_1554372
_publ_section_title
;
 Fluoronitroalkenes in tandem [4 + 1]/[3 + 2]-cycloaddition: one-pot
 three-component assembly of fluorinated bicyclic nitroso acetals
;
_journal_issue                   17
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2588
_journal_paper_doi               10.1039/C8QO00623G
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C21 H19 Cl F N O6'
_chemical_formula_sum            'C21 H19 Cl F N O6'
_chemical_formula_weight         435.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-06-13 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                74.116(2)
_cell_angle_beta                 83.655(2)
_cell_angle_gamma                71.870(2)
_cell_formula_units_Z            2
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_cell_length_b                   10.0615(8)
_cell_length_c                   11.5029(9)
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_cell_measurement_temperature    120(2)
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_cell_volume                     1008.56(14)
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         29.000
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_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
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_exptl_crystal_description       prism
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_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5374
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0477P)^2^+0.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00623g2.cif
_cod_data_source_block           vm600
_cod_database_code               1554372
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.922
_shelxl_version_number           2014/6
_shelx_res_checksum              37729
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