Dicarabrol A, dicarabrone C and dipulchellin A, unique sesquiterpene lactone dimers from Carpesium abrotanoides
Wu, Jie-Wei; Tang, Chunping; Ke, Chang-Qiang; Yao, Sheng; Liu, Hong-Chun; Lin, Li-Gen; Ye, Yang; RSC Adv. 7 (2017) 4639–; doi:10.1039/C6RA27626A

data_7227450
_publ_section_title
;
 Dicarabrol A, dicarabrone C and dipulchellin A, unique sesquiterpene
 lactone dimers from Carpesium abrotanoides
;
_journal_issue                   8
_journal_name_full               'RSC Adv.'
_journal_page_first              4639
_journal_paper_doi               10.1039/C6RA27626A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C34 H44 O7'
_chemical_formula_weight         564.69
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-05-12 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.45830(10)
_cell_length_b                   13.3200(2)
_cell_length_c                   22.0536(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3072.17(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40986
_diffrn_reflns_theta_full        67.73
_diffrn_reflns_theta_max         67.73
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.679
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.539
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.555
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3028
_refine_ls_wR_factor_ref         0.3076
_reflns_number_gt                5246
_reflns_number_total             5469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27626a2.cif
_cod_data_source_block           cu_2015107_0m
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7227450