New limonoids from <i>Harrisonia perforata</i> (Blanco) Merr.
Chiaroni, Angèle; Riche, Claude; Khuong-Huu, Qui; Nguyen-Ngoc, Hanh; Nguyen-Viet, Kinh; Khuong-Huu, Françoise; Acta Crystallographica Section C 56 (2000) 711–713; doi:10.1107/S0108270100003565

data_2011008
_publ_section_title
;
 New limonoids from <i>Harrisonia perforata</i> (Blanco) Merr.
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              711
_journal_page_last               713
_journal_paper_doi               10.1107/S0108270100003565
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C27 H32 O9'
_chemical_formula_weight         500.53
_chemical_name_common            'Haperforine B1'
_chemical_name_systematic
;
 methyl 4-(3,6-dihydro-2,2-dimethyl-6-oxo-2H-pyran-3-ylideneacetyl)-8-
furanoyl-5-(1-hydroxyethyl)-4,8-dimethyl-1-oxaspiro[2.5]octane-2-carboxylate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.216(4)
_cell_length_b                   12.463(5)
_cell_length_c                   16.781(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      14.0
_cell_volume                     2554.9(17)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NONIUS (Riche, 1989) '
_computing_molecular_graphics
'R3M  (Riche, 1983)  and ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL93  (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0261
_diffrn_reflns_av_sigmaI/netI    .0275
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3271
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_min         4.42
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .812
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .2
_refine_diff_density_max         .241
_refine_diff_density_min         -.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          .0516
_refine_ls_R_factor_gt           .0485
_refine_ls_shift/esd_mean        .001
_refine_ls_shift/su_max          -.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0859P)^2^+0.5597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1309
_refine_ls_wR_factor_ref         .1278
_reflns_number_gt                2192
_reflns_number_total             2327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1076.cif
_cod_data_source_block           B1
_cod_depositor_comments
;
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 'calc w =
1/[\s^2^(Fo^2^)+(0.0859P)^2^+0.5597P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0859P)^2^+0.5597P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011008