Pyrroles versus cyclic nitrones: catalyst-controlled divergent cyclization of N-(2-perfluoroalkyl-3-alkynyl) hydroxylamines
Qin Zeng; Li Zhang; Jieru Yang; Bing Xu; Yuanjing Xiao; Junliang Zhang; Chem.Commun. 50 (2014) 4203–; doi:10.1039/C4CC00493K

data_7112229
_publ_section_title
;
 Pyrroles versus cyclic nitrones: catalyst-controlled divergent
 cyclization of N-(2-perfluoroalkyl-3-alkynyl) hydroxylamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              4203
_journal_paper_doi               10.1039/C4CC00493K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C18 H14 F3 N O2 S'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                111.716(6)
_cell_angle_beta                 100.424(6)
_cell_angle_gamma                107.197(6)
_cell_formula_units_Z            4
_cell_length_a                   11.455(2)
_cell_length_b                   11.918(2)
_cell_length_c                   14.701(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1683.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18980
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_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5891
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_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0846
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00493k2.cif
_cod_data_source_block           z_2
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_cod_database_code               7112229