Oxidative rearrangement of imidazoles with dimethyldioxirane.
Lovely, Carl J.; Du, Hongwang; He, Yong; Rasika Dias, H. V.; Organic letters 6 (2004) 735–738; doi:10.1021/ol036403w

data_1506905
_publ_section_title
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 Oxidative rearrangement of imidazoles with dimethyldioxirane.
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_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              735
_journal_page_last               738
_journal_paper_doi               10.1021/ol036403w
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C35 H50 N3 O5.5 Si2'
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_chemical_name_systematic
; 
 ? 
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_c                   29.115(6)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31478
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.138
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             2824
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.080
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_refine_ls_number_reflns         10791
_refine_ls_number_restraints     42
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_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_obs          0.0888
_refine_ls_shift/esd_max         -0.448
_refine_ls_shift/esd_mean        0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1742P)^2^+9.4765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3269
_refine_ls_wR_factor_obs         0.2448
_reflns_number_observed          5487
_reflns_number_total             10797
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol036403wsi20040123_012217.cif
_cod_data_source_block           sgb
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1742P)^2^+9.4765P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1742P)^2^+9.4765P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7487.8(26)
_cod_original_formula_sum        'C35 H50 N3 O5.50 Si2'
_cod_database_code               1506905