(2<i>E</i>,25<i>E</i>)-11,14,17,33,36,39,42-Heptaoxapentacyclo[41.4.0.0^5,10^.0^18,23^.0^27,32^]heptatetraconta-1(43),2,5(10),6,8,18,20,22,25,27,29,31,44,46-tetradecaene-4,24-dione
Anh, Le Tuan; Hieu, Truong Hong; Soldatenkov, Anatoly T.; Soldatova, Svetlana A.; Khrustalev, Victor N.; Acta Crystallographica Section E 67 (2011) o1128–o1129; doi:10.1107/S1600536811013201

data_2230123
_publ_section_title
;
 (2<i>E</i>,25<i>E</i>)-11,14,17,33,36,39,42-Heptaoxapentacyclo[41.4.0.0^5,10^.0^18,23^.0^27,32^]heptatetraconta-1(43),2,5(10),6,8,18,20,22,25,27,29,31,44,46-tetradecaene-4,24-dione
;
_journal_coeditor_code           RK2273
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1128
_journal_page_last               o1129
_journal_paper_doi               10.1107/S1600536811013201
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C40 H40 O9'
_chemical_formula_moiety         'C40 H40 O9'
_chemical_formula_sum            'C40 H40 O9'
_chemical_formula_weight         664.72
_chemical_melting_point_gt       400
_chemical_melting_point_lt       402
_chemical_name_systematic
;
(2<i>E</i>,25<i>E</i>)-11,14,17,33,36,39,42-
Heptaoxapentacyclo[41.4.0.0^5,10^.0^18,23^.0^27,32^]heptatetraconta-
1(43),2,5(10),6,8,18,20,22,25,27,29,31,44,46-tetradecaene-4,24-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3268(6)
_cell_length_b                   11.0271(6)
_cell_length_c                   13.1142(7)
_cell_measurement_reflns_used    7007
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.46
_cell_volume                     1705.32(15)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i>       (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 1998)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19455
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1998)'
_exptl_crystal_colour            light--yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0508
_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^)+(0.06P)^2^+0.86P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                4511
_reflns_number_total             5222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2273.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230123
_cod_database_fobs_code          2230123