<i>rac</i>-12,14-Dicyclopropyl-5,8,13,18,21-pentaoxapentacyclo[13.8.0.0^2,11^.0^4,9^.0^17,22^]tricosa-1(15),2(11),3,9(10),16,22(23)-hexaene
Tafeenko, Viktor A.; Aslanov, Leonid A.; Puretskiy, Nikolay A.; Fedotov, Aleksander N.; Mochalov, Sergei S.; Acta Crystallographica Section E 67 (2011) o1180–; doi:10.1107/S1600536811013961

data_2229986
_publ_section_title
;
 <i>rac</i>-12,14-Dicyclopropyl-5,8,13,18,21-pentaoxapentacyclo[13.8.0.0^2,11^.0^4,9^.0^17,22^]tricosa-1(15),2(11),3,9(10),16,22(23)-hexaene
;
_journal_coeditor_code           GK2364
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1180
_journal_paper_doi               10.1107/S1600536811013961
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H24 O5'
_chemical_formula_moiety         'C24 H24 O5'
_chemical_formula_sum            'C24 H24 O5'
_chemical_formula_weight         392.43
_chemical_melting_point_lt       505
_chemical_name_systematic
;
<i>rac</i>-12,14-Dicyclopropyl-5,8,13,18,21-
pentaoxapentacyclo[13.8.0.0^2,11^.0^4,9^.0^17,22^]tricosa-
1(15),2(11),3,9(10),16,22(23)-hexaene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.325(2)
_cell_length_b                   7.393(2)
_cell_length_c                   19.7260(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     1970.2(7)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1915
_diffrn_reflns_theta_full        19.97
_diffrn_reflns_theta_max         19.97
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.182
_refine_ls_extinction_coef       0.0097(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0788P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                966
_reflns_number_total             1854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2364.cif
_cod_data_source_block           I
_cod_original_cell_volume        1970.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229986
_cod_database_fobs_code          2229986