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_1513308
_publ_section_title
;
 Oxidative Rearrangement of Imidazoles with Dimethyldioxirane
;
_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            'C31.5 H41 N3 O4 Si'
_chemical_formula_weight         553.76
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                81.50(3)
_cell_angle_beta                 81.42(3)
_cell_angle_gamma                76.87(3)
_cell_formula_units_Z            4
_cell_length_a                   9.860(2)
_cell_length_b                   15.874(3)
_cell_length_c                   20.790(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3111.5(11)
_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
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19607
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1188
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.247
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8976
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_refine_ls_restrained_S_obs      1.247
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_obs          0.0564
_refine_ls_shift/esd_max         -0.248
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1881
_refine_ls_wR_factor_obs         0.1584
_reflns_number_observed          5785
_reflns_number_total             8978
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol036403wsup1.cif
_cod_data_source_block           sgb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C31.50 H41 N3 O4 Si'
_cod_database_code               1513308