Xylopsides A-D, four rare guaiane dimers with two unique bridged pentacyclic skeletons from Xylopia vielana.
Xie, Yang-Guo; Guo, Yi-Gong; Wu, Guo-Jing; Zhu, Sheng-Lan; Cheng, Tao-Fang; Zhang, Yu; Yan, Shi-Kai; Jin, Hui-Zi; Zhang, Wei-Dong; Organic & biomolecular chemistry 16 (2018) 8408–8412; doi:10.1039/c8ob01689e

data_7156410
_publ_section_title
;
 Xylopsides A-D, four rare guaiane dimers with two unique bridged
 pentacyclic skeletons from Xylopia vielana.
;
_journal_issue                   37
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8408
_journal_page_last               8412
_journal_paper_doi               10.1039/c8ob01689e
_journal_volume                  16
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H38 O3'
_chemical_formula_sum            'C30 H38 O3'
_chemical_formula_weight         446.60
_chemical_name_systematic        X-78
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-27 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.15(3)
_cell_angle_beta                 96.10(4)
_cell_angle_gamma                112.36(4)
_cell_formula_units_Z            1
_cell_length_a                   7.865(4)
_cell_length_b                   8.240(5)
_cell_length_c                   10.747(7)
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      4.26
_cell_volume                     622.4(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4818
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        63.707
_diffrn_reflns_theta_max         63.707
_diffrn_reflns_theta_min         4.257
_exptl_absorpt_coefficient_mu    0.584
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6760
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 1213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.1102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.681
_reflns_Friedel_fraction_max     0.681
_reflns_number_gt                3162
_reflns_number_total             3370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob01689e2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7156410--7156411.cif.'
_cod_original_cell_volume        622.5(7)
_cod_database_code               7156410
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              69264