Inclusion of the Main Pheromone Component of <i>Dacus oleae</i>, 1,7-Dioxaspiro[5,5]undecane, in β-Cyclodextrin
Rysanek, N.; Le Bas, G.; Villain, F.; Tsoucaris, G.; Acta Crystallographica Section C 52 (1996) 2932–2936; doi:10.1107/S0108270196005677

data_2005673
_publ_section_title
;
 Inclusion of the Main Pheromone Component of <i>Dacus oleae</i>,
 1,7-Dioxaspiro[5,5]undecane, in \b-Cyclodextrin
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2932
_journal_page_last               2936
_journal_paper_doi               10.1107/S0108270196005677
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C42 H70 O35 , C9 H16 O2 , 9H2 O'
_chemical_formula_sum            'C51 H104 O46'
_chemical_formula_weight         1453.37
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 108.72(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.368(8)
_cell_length_b                   24.45(1)
_cell_length_c                   15.94(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      3
_cell_volume                     7149(6)
_computing_cell_refinement       SDP-Plus
_computing_data_collection
'SDP-Plus (B. A. Frenz & Associates, Inc., 1983)'
_computing_data_reduction        SDP-Plus
_computing_molecular_graphics
;FRODO (Jones et al., 1978), SYBYL (Tripos Associates Inc., 1988), ORTEPII
(Johnson, 1976)
;
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         59.8
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4405
_refine_ls_R_factor_obs          0.086
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          4405
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_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1216.cif
_cod_data_source_block           pa1216a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_cell_volume        7149(12)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2005673