Structure of the epoxide of a tricyclic lactone
Mague, J. T.; Ensley, H. E.; Chen, G.; Acta Crystallographica Section C 49 (1993) 996–998; doi:10.1107/S0108270192011971

data_2001727
_publ_section_title
;
 Structure of the epoxide of a tricyclic lactone
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              996
_journal_page_last               998
_journal_paper_doi               10.1107/S0108270192011971
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H18 O3'
_chemical_formula_weight         222.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.562(2)
_cell_length_b                   9.9784(9)
_cell_length_c                   9.6781(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      13.20
_cell_volume                     1116.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1434
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        '-7.6% over 13.4 h'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       I~c~/I~o~=0.974+2.9X10^-7^I~c~
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_number_parameters     127
_refine_ls_number_reflns         851
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F/[(\s~I~)^2^+(0.04F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          851
_reflns_number_total             1434
_reflns_observed_criterion       I>=2.0\sI
_cod_data_source_file            cr1036.cif
_cod_data_source_block           cr1036_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F/[(\s~I~)^2^+(0.04F^2^)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F/[(\s~I~)^2^+(0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1116.6(4)
_cod_database_code               2001727