8-Desacetoxy-11β<i>H</i>,13-dihydroperoxyferolide, a Sesquiterpene Lactone Hydroperoxide
Thalji, Reema K.; Pentes, Howard G.; Fischer, Nikolaus H.; Fronczek, Frank R.; Acta Crystallographica Section C 54 (1998) 861–863; doi:10.1107/S0108270197020088

data_2007392
_publ_section_title
;
 8-Desacetoxy-11\b<i>H</i>,13-dihydroperoxyferolide, a Sesquiterpene
 Lactone Hydroperoxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              861
_journal_page_last               863
_journal_paper_doi               10.1107/S0108270197020088
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C15 H22 O5'
_chemical_formula_sum            'C15 H22 O5'
_chemical_formula_weight         282.34
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                70.190(8)
_cell_angle_beta                 85.259(6)
_cell_angle_gamma                78.188(6)
_cell_formula_units_Z            1
_cell_length_a                   5.7473(3)
_cell_length_b                   7.6109(7)
_cell_length_c                   9.0705(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      38
_cell_measurement_theta_min      23
_cell_volume                     365.34(6)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'BTABLE PTABLE CIF IN in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution
'MULTAN80 (Main et al., 1980) (direct methods)'
_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  0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2951
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.75
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details
;
assumed to correspond to the accepted absolute configuration of sesquiterpene
lactones from higher plants (Fischer et al., 1979)
;
_refine_ls_extinction_coef       1.5E-5(2)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2924
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          2924
_reflns_number_total             2951
_reflns_observed_criterion       I>0
_cod_data_source_file            sx1065.cif
_cod_data_source_block           seslacOOH
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        C15H22O5
_cod_database_code               2007392