Epiclusianone: a New Natural Product Derivative of Bicyclo[3.3.1]nonane-2,4,9-trione
Santos, Marcelo H.; Speziali, Nivaldo L.; Nagem, Tanus J.; Oliveira, Tânia T.; Acta Crystallographica Section C 54 (1998) 1990–1992; doi:10.1107/S0108270198006477

data_2007908
_publ_section_title
;
 Epiclusianone: a New Natural Product Derivative of
 Bicyclo[3.3.1]nonane-2,4,9-trione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1990
_journal_page_last               1992
_journal_paper_doi               10.1107/S0108270198006477
_journal_volume                  54
_journal_year                    1998
_chemical_formula_structural     'C33 H42 O4'
_chemical_formula_sum            'C33 H42 O4'
_chemical_formula_weight         502.7
_chemical_name_systematic
;
 3-benzoyl-4-hydroxy-6-6-dimethyl-1,5,7-tri(3-methyl-2-butenyl)bicyclo[3.3.1]
non-3-ene-2,9-dione
;
_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'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   8.777(2)
_cell_length_b                   12.557(2)
_cell_length_c                   27.324(5)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      10.93
_cell_volume                     3011.5(10)
_computing_cell_refinement       'XSCANS (Siemens,1991)'
_computing_data_collection       'XSCANS (Siemens,1991)'
_computing_data_reduction        'XSCANS (Siemens,1991)'
_computing_publication_material  'SHELXTL/PC (Sheldrick,1990)'
_computing_structure_refinement  'SHELXTL/PC (Sheldrick,1990)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick,1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6375
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Prism '
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.54
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s(F))
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0585
_reflns_number_observed          2535
_reflns_number_total             6055
_reflns_observed_criterion       refl_observed_if_F_>=4.0_sigma(F)
_cod_data_source_file            da1009.cif
_cod_data_source_block           da1009
_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:

'_diffrn_ambient_temperature' value '298 (K)' was changed to '298' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '298 (K)' was changed to '298' -
the value should be numeric and without a unit
designator.

'_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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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 

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 
;
_cod_original_cell_volume        3011.6(11)
_cod_database_code               2007908