Insertion of N-Tosylacetimidates/Acetimidamides onto Arynes via [2 + 2] Cycloaddition.
Kranthikumar, Ramagonolla; Chegondi, Rambabu; Chandrasekhar, Srivari; The Journal of organic chemistry 81 (2016) 2451–2459; doi:10.1021/acs.joc.5b02907

data_4036599
_publ_section_title
;
 Insertion of N-Tosylacetimidates/Acetimidamides onto Arynes via [2 + 2]
 Cycloaddition.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2451
_journal_page_last               2459
_journal_paper_doi               10.1021/acs.joc.5b02907
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C30 H26 N2 O2 S'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                68.8240(10)
_cell_angle_beta                 83.9450(10)
_cell_angle_gamma                83.7910(10)
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_cell_length_b                   10.4620(5)
_cell_length_c                   12.8780(6)
_cell_measurement_temperature    294(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         1.700
_exptl_absorpt_coefficient_mu    0.157
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             504
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_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0797P)^2^+0.2642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.981
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