The Guaianolide 11β<i>H</i>,13-Dihydromicheliolide
Castañeda-Acosta, J.; Fischer, N. H.; Fronczek, F. R.; Acta Crystallographica Section C 52 (1996) 1263–1266; doi:10.1107/S0108270195015435

data_2004843
_publ_section_title
;
 The Guaianolide 11\b<i>H</i>,13-Dihydromicheliolide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1263
_journal_page_last               1266
_journal_paper_doi               10.1107/S0108270195015435
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C15 H22 O3'
_chemical_formula_sum            'C15 H22 O3'
_chemical_formula_weight         250.34
_chemical_name_systematic
;
azuleno[4,5-b]furan-2(3H)-one, 3a,4,5,7,8,9,9a,9b-octahydro-9-hydroxy-
3,6,9-trimethyl-[3S-(3\a,3a\a,9\a,9a\a,9b\b)]
;
_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                101.29(1)
_cell_angle_beta                 97.70(1)
_cell_angle_gamma                118.42(1)
_cell_formula_units_Z            2
_cell_length_a                   8.5033(8)
_cell_length_b                   8.8856(6)
_cell_length_c                   10.773(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     677.24(14)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF in MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'RANTAN (Yao, 1981), DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3099
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       needle_fragment
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.06
_refine_ls_abs_structure_details
;
assumed to correspond to accepted absolute configuration of sesquiterpene
lactones from higher plants (Fischer, Olivier & Fischer, 1979).
;
_refine_ls_extinction_coef       '0.13(2) x 10^-5^'
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   2.72
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     331
_refine_ls_number_reflns         2776
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          2776
_reflns_number_total             3099
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            bk1193.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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_cell_volume        677.2(3)
_cod_database_code               2004843