Structural aspects of reactions based on `aggregative activation': structures of 3-oxatricyclo[6.3.0.0^2,7^]undec-6-en-1-ol and 6,7-epoxy-3-oxatricyclo[6.4.0.0^2,7^]dodecan-1-ol
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Girardot, S.; Caubère, P.; Acta Crystallographica Section C 48 (1992) 1155–1160; doi:10.1107/S0108270192002993

data_2000861
_publ_section_title
;
 Structural aspects of reactions based on `aggregative activation':
 structures of 3-oxatricyclo[6.3.0.0^2,7^]undec-6-en-1-ol and
 6,7-epoxy-3-oxatricyclo[6.4.0.0^2,7^]dodecan-1-ol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1155
_journal_page_last               1160
_journal_paper_doi               10.1107/S0108270192002993
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     'C10 H14 O2'
_chemical_formula_moiety         'C10 H14 O2'
_chemical_formula_sum            'C10 H14 O2'
_chemical_formula_weight         166.22
_chemical_name_systematic
;
    3-Hydroxy-1-oxatricyclo[4.3.0^2,8^.0^3,7^]-8-undecene
                                   (compound 3)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                98.51(3)
_cell_angle_beta                 93.75(3)
_cell_angle_gamma                102.53(2)
_cell_formula_units_Z            4
_cell_length_a                   5.493(4)
_cell_length_b                   7.262(5)
_cell_length_c                   22.459(15)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      9
_cell_volume                     860.5(10)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia, 1984)'
_computing_data_reduction        'DIFAU (Ugozzoli et al., 19??)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983a)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \q--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7106900
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3052
_diffrn_reflns_reduction_process
;
 Standard with Lp correction
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .0820
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description
;
;
_exptl_crystal_F_000             360
_exptl_crystal_size_max          .51
_exptl_crystal_size_mid          .39
_exptl_crystal_size_min          .23
_refine_diff_density_max         .07
_refine_diff_density_min         -.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   .5248
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     329
_refine_ls_number_reflns         1638
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0351
_refine_ls_shift/esd_max         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      k[s^2^(F~o~)+0.005F~o~^2^}
_refine_ls_wR_factor_obs         .0452
_reflns_number_observed          1638
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            ka1000.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        860.5(1.0)
_cod_database_code               2000861