Dearomative [3 + 2] cycloaddition reaction of nitrobenzothiophenes with nonstabilized azomethine ylides
Wang, Kai-Kai; Xie, Yan-Xin; Li, Yan-Li; Chen, Rongxiang; Wang, Zhan-Yong; RSC Advances 10 (2020) 28720–28724; doi:10.1039/D0RA05687A

data_7241003
_publ_section_title
;
 Dearomative [3 + 2] cycloaddition reaction of nitrobenzothiophenes with
 nonstabilized azomethine ylides
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              28720
_journal_page_last               28724
_journal_paper_doi               10.1039/D0RA05687A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C17 H15 Cl N2 O2 S'
_chemical_formula_weight         346.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-31 deposited with the CCDC.	2020-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.502(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.433(2)
_cell_length_c                   14.800(3)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         25.497
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_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
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_exptl_crystal_description       BLOCK
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_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0393
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.8333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2411
_reflns_number_total             2990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05687a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7241003.cif.'
_cod_original_cell_volume        1616.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241003
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              94039