Tarapacol 15-Acetate, a New Diterpenoid from <i>Grindelia tarapacana Phil</i>.
Zhou, L.; Timmermann, B. N.; Grittini, C.; Bruck, M. A.; Enemark, J. H.; Acta Crystallographica Section C 52 (1996) 1042–1044; doi:10.1107/S0108270195013473

data_2004690
_publ_section_title
;
 Tarapacol 15-Acetate, a New Diterpenoid from <i>Grindelia tarapacana
 Phil</i>.
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1042
_journal_page_last               1044
_journal_paper_doi               10.1107/S0108270195013473
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H38 O4'
_chemical_formula_weight         366.55
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.63(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.720(4)
_cell_length_b                   7.657(2)
_cell_length_c                   14.708(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1063.8(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4310
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colorless, transparent'
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_density_meas      1.13
_exptl_crystal_density_method    'flotation in KBr'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details
' assigned to agree with that expected from the studies of optical rotation'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2455
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2455
_reflns_number_total             3739
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1162.cif
_cod_data_source_block           bk1162a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1063.9
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004690