Two eudesmanolide-type sesquiterpene lactones from <i>Umbelliferae</i>
Rychlewska, U.; Szczepańska, B.; Serkerov, S. V.; Acta Crystallographica Section C 48 (1992) 1543–1547; doi:10.1107/S0108270192004268

data_2000720
_publ_section_title
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 Two eudesmanolide-type sesquiterpene lactones from <i>Umbelliferae</i>
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1543
_journal_page_last               1547
_journal_paper_doi               10.1107/S0108270192004268
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H26 O4'
_chemical_formula_weight         330.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.920(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.0350(10)
_cell_length_b                   7.2080(10)
_cell_length_c                   15.887(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    292
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      8.7
_cell_volume                     920.0(2)
_diffrn_measurement_device       'Syntax P21'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2710
_diffrn_reflns_theta_max         58
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      1.12
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.6(4)x10^-6^
_refine_ls_extinction_method     F^*^~c~=F~c~(1-xF^2^~c~/sin\q)
_refine_ls_goodness_of_fit_obs   3.1
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2155
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.49
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2156
_reflns_number_total             2491
_reflns_observed_criterion       I>=1.96\s(I)
_cod_data_source_file            na1003.cif
_cod_data_source_block           na1003b
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2000720