<i>seco</i>-Dukunolide F: a new tetranortriterpenoid from <i>Lansium domesticum </i>Corr.
Hoong-Kun Fun; Suchada Chantrapromma; Nawong Boonnak; Kanchuree Chaiyadej; Kan Chantrapromma; Xiao-Lan Yu; Acta Crystallographica Section E 62 (2006) o3725–o3727; doi:10.1107/S1600536806030145

data_2210162
_publ_section_title
;
 <i>seco</i>-Dukunolide F: a new tetranortriterpenoid from <i>Lansium
 domesticum </i>Corr.
;
_journal_coeditor_code           CI2133
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3725
_journal_page_last               o3727
_journal_paper_doi               10.1107/S1600536806030145
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H32 O9'
_chemical_formula_moiety         'C27 H32 O9'
_chemical_formula_sum            'C27 H32 O9'
_chemical_formula_weight         500.53
_chemical_melting_point          .508E-305
_chemical_name_common            'Secodukunolide F'
_chemical_name_systematic
;
methyl 2-[4-(3-furyl)-6 b,10a-dihydroxy-3a,7,9,9-
tetramethyl-6,10-dioxo-2,3,3a,6b,7,8,9,10,10a,11-decahydro-
1aH,4H,6H-benzo[h][1]benzoxireno[3,2,1a-de]isochromen-
8-yl]acetate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9634(5)
_cell_length_b                   14.6700(9)
_cell_length_c                   20.5420(13)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.71
_cell_volume                     2399.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14158
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                2814
_reflns_number_total             2973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2133.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210162
_cod_database_fobs_code          2210162