Intramolecular arene epoxidation by phosphadioxiranes.
Zhang, Dong; Gao, Ruomei; Afzal, Shabana; Vargas, Mario; Sharma, Shantanu; McCurdy, Alison; Yousufuddin, Muhammed; Stewart, Timothy; Bau, Robert; Selke, Matthias; Organic letters 8 (2006) 5125–5128; doi:10.1021/ol0622007

data_1506273
_publ_section_title
;
 Intramolecular arene epoxidation by phosphadioxiranes.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5125
_journal_page_last               5128
_journal_paper_doi               10.1021/ol0622007
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C30 H24 N O2 P'
_chemical_formula_weight         461.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.571(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.999(6)
_cell_length_b                   11.201(6)
_cell_length_c                   21.538(12)
_cell_measurement_temperature    130(2)
_cell_volume                     2608(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11192
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.131
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.235
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1556P)^2^+1.3421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2424
_reflns_number_gt                2779
_reflns_number_total             3759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0622007si20060913_110700.cif
_cod_data_source_block           phosdiomspecial
_cod_original_cell_volume        2609(2)
_cod_database_code               1506273