Candibirin A, a furanocoumarin dimer isolated from <i>Heracleum candicans</i> W<small>ALL</small>.
Mitsunobu Doi; Terue Nakamori; Makio Shibano; Masahiko Taniguchi; Nian-He Wang; Kimiye Baba; Acta Crystallographica Section C 60 (2004) o833–o835; doi:10.1107/S0108270104024291

data_2014495
_publ_section_title
;
 Candibirin A, a furanocoumarin dimer isolated from <i>Heracleum
 candicans</i> W<small>ALL</small>.
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o833
_journal_page_last               o835
_journal_paper_doi               10.1107/S0108270104024291
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C32 H28 O10, 2C2 H6 O S'
_chemical_formula_moiety         'C32 H28 O10, 2C2 H6 O S'
_chemical_formula_sum            'C36 H40 O12 S2'
_chemical_formula_weight         728.80
_chemical_melting_point          .364E-305
_chemical_name_common            'kd-e-3-19 dmso'
_chemical_name_systematic
;
9,9'-(1,4-dioxane-2,5-diyldimethylenedioxy)di(7H-furo[3,2-g]chromen-7-one)
dimethyl sulfoxide disolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.903(2)
_cell_length_b                   13.068(2)
_cell_length_c                   24.400(4)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.28
_cell_volume                     3476.5(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30564
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 30564
_diffrn_standards_interval_time  240
_diffrn_standards_number         327
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.91263
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.191
_refine_ls_abs_structure_details 'Flack (1983), 3379 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7659
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.5601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                7041
_reflns_number_total             7659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1348.cif
_cod_data_source_block           I
_cod_original_cell_volume        3476.5(11)
_cod_database_code               2014495
_cod_database_fobs_code          2014495