Metal-free hydroacyloxylation and hydration reactions of ynamides: synthesis of α-acyloxyenamides and N-acylsulfonamides
Xu, Shijie; Liu, Jianquan; Hu, Donghua; Bi, Xihe; Green Chem. 17 (2015) 184–; doi:10.1039/C4GC01328J

data_7218373
_publ_section_title
;
 Metal-free hydroacyloxylation and hydration reactions of ynamides:
 synthesis of \a-acyloxyenamides and N-acylsulfonamides
;
_journal_issue                   1
_journal_name_full               'Green Chem.'
_journal_page_first              184
_journal_paper_doi               10.1039/C4GC01328J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H26 I N O5 S'
_chemical_formula_weight         639.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                106.53(3)
_cell_angle_beta                 105.21(3)
_cell_angle_gamma                91.30(3)
_cell_formula_units_Z            2
_cell_length_a                   12.771(3)
_cell_length_b                   14.579(3)
_cell_length_c                   16.377(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2805.1(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27551
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.115
_exptl_absorpt_coefficient_mu    10.685
_exptl_crystal_density_diffrn    4.304
_exptl_crystal_F_000             3276
_refine_diff_density_max         42.926
_refine_diff_density_min         -4.516
_refine_diff_density_rms         1.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.814
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         12545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      5.814
_refine_ls_R_factor_all          0.5924
_refine_ls_R_factor_gt           0.5622
_refine_ls_shift/su_max          0.888
_refine_ls_shift/su_mean         0.162
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.8534
_refine_ls_wR_factor_ref         0.8781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9164
_reflns_number_total             12545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4gc01328j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
          Adding full bibliography for 7218373.cif.

2018-01-27
Z value and formula changed from absurd orginal values
                 miguel
;
_cod_original_formula_sum            'C2 H2 I2 N2 O2 S2'
_cod_original_formula_weight         403.98
_cod_original_formula_units_Z            18
_cod_original_cell_volume        2805.2(11)
_cod_database_code               7218373
_shelxl_version_number           2013-4
_shelx_res_checksum              39342