New Preparation of 1,2,4,5,7,8-Hexaoxonanes
Alexander O. Terent'ev; Maxim M. Platonov; Eduard J. Sonneveld; Rene Peschar; Vladimir V. Chernyshev; Zoya A. Starikova; Gennady I. Nikishin; Journal of Organic Chemistry 72 (2007) 7237–7243; doi:10.1021/jo071072c

data_4024175
_publ_section_title
;
 New Preparation of 1,2,4,5,7,8-Hexaoxonanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7237
_journal_page_last               7243
_journal_paper_doi               10.1021/jo071072c
_journal_volume                  72
_journal_year                    2007
_chemical_compound_source
; The title compound was synthesized in the Institute of Organic
Chemistry Russian Academy of Sciences, Moscow, Russia.
;
_chemical_formula_moiety         'C22 H34 O6'
_chemical_formula_sum            'C22 H34 O6'
_chemical_formula_weight         394.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.38(3)
_cell_angle_beta                 92.33(3)
_cell_angle_gamma                73.67(2)
_cell_formula_units_Z            2
_cell_length_a                   12.815(7)
_cell_length_b                   13.032(8)
_cell_length_c                   6.332(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1010.2(10)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_collection       'Xpert software'
_computing_data_reduction        'Xpert software'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'  MRIA, SHELXL97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Chernyshev & Zlokazov, 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_type            Xcelerator
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'XPert PRO X-ray diffraction system'
_diffrn_radiation_monochromator  'PW3110/65, four Ge(220) crystals'
_diffrn_radiation_source         'PW3373/00, line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_theta_full        34.99
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428
_pd_block_diffractogram_id       pattern_ad_T
_pd_char_colour                  white
_pd_instr_location               ' University of Amsterdam'
_pd_meas_2theta_range_inc        0.008
_pd_meas_2theta_range_max        69.981
_pd_meas_2theta_range_min        5.005
_pd_meas_number_of_points        8123
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.008
_pd_proc_2theta_range_max        69.981
_pd_proc_2theta_range_min        5.005
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0464
_pd_proc_ls_prof_wR_expected     0.0138
_pd_proc_ls_prof_wR_factor       0.0633
_pd_proc_wavelength              1.5406
_pd_spec_mounting
'  pressed as a thin layer in the specimen holder of the camera'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              15
_pd_spec_size_equat              0.7
_pd_spec_size_thick              0.7
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.27
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     151
_refine_ls_number_restraints     277
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            jo071072c-File006.cif
_cod_data_source_block           tricl
_cod_database_code               4024175