Selective transannular ring transformations in azirino-fused eight-membered O,N- or S,N-heterocycles.
Khlebnikov, Alexander F.; Novikov, Mikhail S.; Shinkevich, Ekaterina Yu; Vidovic, Denis; Organic & biomolecular chemistry 3 (2005) 4040–4042; doi:10.1039/b512409c

data_7150292
_publ_section_title
;
 Selective transannular ring transformations in azirino-fused
 eight-membered O,N- or S,N-heterocycles.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4040
_journal_page_last               4042
_journal_paper_doi               10.1039/b512409c
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C24 H22 N2 O'
_chemical_formula_weight         354.44
_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-97
_cell_angle_alpha                101.32(3)
_cell_angle_beta                 109.63(3)
_cell_angle_gamma                112.28(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4130(19)
_cell_length_b                   10.281(2)
_cell_length_c                   11.618(2)
_cell_measurement_temperature    133(2)
_cell_volume                     909.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(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
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9324
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.0446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                2368
_reflns_number_total             3128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512409c.txt
_cod_data_source_block           test
_cod_original_cell_volume        909.8(3)
_cod_database_code               7150292