(1α,3α,11α)-2,2,11-Trimethyl-14-oxatetracyclo[6.5.0.1^7,11^.0^3,8^]tetradec-6-ene-5,9-dione
Kabaleeswaran, V.; Rajan, S. S.; Kalena, G. P.; Pradhan, P.; Banerji, A.; Acta Crystallographica Section C 52 (1996) 1981–1983; doi:10.1107/S0108270195010201

data_2005300
_publ_section_title
(1\a,3\a,11\a)-2,2,11-Trimethyl-14-oxatetracyclo[6.5.0.1^7,11^.0^3,8^]tetradec-6-ene-5,9-dione
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1981
_journal_page_last               1983
_journal_paper_doi               10.1107/S0108270195010201
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H20 O3'
_chemical_formula_sum            'C16 H20 O3'
_chemical_formula_weight         260.3
_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_type_scat_source           'SHELXS86 (Sheldrick, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 127.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.287(5)
_cell_length_b                   7.440(2)
_cell_length_c                   17.775(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     2752.8(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2598
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      1.26(2)
_exptl_crystal_density_method    'flotation in KBr/H~2~O'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.75
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1969
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.007231(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1969
_reflns_number_total             2442
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            sz1027.cif
_cod_data_source_block           sz1027a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) +
0.007231(F)^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) + 0.007231(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2753.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005300