Isolation, identification and bioactivities of abietane diterpenoids from Premna szemaoensis
Pu, De-Bing; Wang, Ting; Zhang, Xing-Jie; Gao, Jun-Bo; Zhang, Rui-Han; Li, Xiao-Nian; Wang, Yong-Mei; Li, Xiao-Li; Wang, He-Yao; Xiao, Wei-Lie; RSC Advances 8 (2018) 6425–; doi:10.1039/C7RA13309J

data_7230113
_publ_section_title
;
 Isolation, identification and bioactivities of abietane diterpenoids from
 Premna szemaoensis
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6425
_journal_paper_doi               10.1039/C7RA13309J
_journal_volume                  8
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H36 O11'
_chemical_formula_sum            'C26 H36 O11'
_chemical_formula_weight         524.56
_chemical_name_common
'(16R)-12-O-\b-D-glucopyranosyl-11,14,16, 19-tetrahydroxy-17(15\\rightarrow16),18(4\\rightarrow3)-diabeo-abieta-3(4),8(9),11(12),13(14)-tetraene-7-one'
_chemical_name_systematic        'szemaoenoid c'
_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'
_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-2014/7
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.5477(6)
_cell_length_b                   21.7199(7)
_cell_length_c                   33.3592(12)
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.24
_cell_measurement_theta_min      2.85
_cell_volume                     12714.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            112641
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.708
_diffrn_reflns_theta_min         2.427
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.980
_exptl_crystal_size_mid          0.660
_exptl_crystal_size_min          0.470
_exptl_transmission_factor_max   0.3837
_exptl_transmission_factor_min   0.2067
_platon_squeeze_details
;
;
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 9790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         23429
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+12.2052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2083
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                22717
_reflns_number_total             23429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra13309j2.cif
_cod_data_source_block           cu_xpp57_0m-sr
_cod_depositor_comments
;

2018-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         2116.20
_cod_original_formula_moiety         C26H36O11
_cod_original_formula_units_Z            4
_cod_original_formula_sum        C26H36O11
_cod_database_code               7230113
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.726
_shelx_res_checksum              47521