Calodendrolide, a Degraded Limonoid from <i>Calodendrum capense</i>
Rajab, Mohamed S.; Fronczek, Frank R.; Rugutt, Joseph K.; Fischer, Nikolaus H.; Acta Crystallographica Section C 54 (1998) 950–952; doi:10.1107/S0108270197015151

data_2007418
_publ_section_title
;
 Calodendrolide, a Degraded Limonoid from <i>Calodendrum capense</i>
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              950
_journal_page_last               952
_journal_paper_doi               10.1107/S0108270197015151
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C15 H16 O4'
_chemical_formula_weight         260.29
_chemical_name_systematic
;
1\a-(3'-furyl)-4\b,4a\b-epoxy-5,8a\a-dimethyl-3-oxohexahydro-
1H-2-benzopyran
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.0230(5)
_cell_length_b                   17.894(2)
_cell_length_c                   24.469(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     3950.7(6)
_computing_cell_refinement       CAD4__Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    direct_methods_SIR_(Burla_et_al.,_1989)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4558
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.74
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.08
_refine_ls_abs_structure_details
' Assumed to correspond to that of methyl angolensate (Cassady & Liu, 1972)'
_refine_ls_extinction_coef       '5.1(2) x 10^-7^'
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.557
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4232
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          4232
_reflns_number_total             4558
_reflns_observed_criterion       I>0
_cod_data_source_file            da1000.cif
_cod_data_source_block           da1000
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0004
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/[\s^2^(Fo^2^) + 0.0004 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3950.0(10)
_cod_original_formula_sum        C15H16O4
_cod_database_code               2007418
_cod_database_fobs_code          2007418