Trinorlabdane diterpenoid alkaloids featuring an unprecedented skeleton with anti-inflammatory and anti-viral activities from Forsythia suspensa
Li, Wei; Zhao, Lin; Sun, Li-Tong; Xie, Ze-Ping; Zhang, Shu-Min; Yue, Xi-Dian; Dai, Sheng-Jun; RSC Advances 11 (2021) 29684–29689; doi:10.1039/D1RA05760J

data_7243493
_publ_section_title
;
 Trinorlabdane diterpenoid alkaloids featuring an unprecedented skeleton
 with anti-inflammatory and anti-viral activities from Forsythia suspensa
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              29684
_journal_page_last               29689
_journal_paper_doi               10.1039/D1RA05760J
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H25 N O, 2(H2 O)'
_chemical_formula_sum            'C17 H29 N O3'
_chemical_formula_weight         295.41
_chemical_name_common            yt_dsj2
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-07-10 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.129(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7060(9)
_cell_length_b                   24.576(2)
_cell_length_c                   14.6471(17)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.8416
_cell_measurement_theta_min      3.6656
_cell_volume                     3300.9(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47471
_diffrn_reflns_theta_full        73.50
_diffrn_reflns_theta_max         73.50
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.470
_refine_ls_abs_structure_details
;

Flack x determined using 4102 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.24(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12142
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.371
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.1145
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3024
_refine_ls_wR_factor_ref         0.3132
_reflns_number_gt                11125
_reflns_number_total             12142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra05760j2.cif
_cod_data_source_block           yt_dsj2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7243493
_shelx_res_checksum              5520