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_2000862
_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     'C11 H16 O3'
_chemical_formula_moiety         'C11 H16 O3'
_chemical_formula_sum            'C11 H16 O3'
_chemical_formula_weight         196.25
_chemical_name_systematic
;
   9,10-Epoxy-3-hydroxy-1-oxatricyclo[4.4.0^2,9^.0^3,8^]dodecane
                                   compound (4)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7410(10)
_cell_length_b                   21.032(11)
_cell_length_c                   6.0500(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51
_cell_measurement_theta_min      37
_cell_volume                     971.7(5)
_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  Ni-filter
_diffrn_radiation_source         'standard tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3306
_diffrn_reflns_reduction_process
;
Standard with Lp correction
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .7472
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.3415
_exptl_crystal_description
;
;
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .19
_refine_diff_density_max         .13
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0944
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1700
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0475
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s^2^(F~o~)+0.005F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0787
_reflns_number_observed          1700
_reflns_observed_criterion       'I > 2\s(I)'
_cod_data_source_file            ka1000.cif
_cod_data_source_block           4
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[s^2^(F~o~)+0.005F~o~^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[s^2^(F~o~)+0.005F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        971.7(6)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               2000862