Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and Immunosuppressant Activity.
Reinhardt, Jakob K.; Klemd, Amy M.; Danton, Ombeline; De Mieri, Maria; Smieško, Martin; Huber, Roman; Bürgi, Thomas; Gründemann, Carsten; Hamburger, Matthias; Journal of natural products 82 (2019) 1424–1433; doi:10.1021/acs.jnatprod.8b00791

data_1552665
_publ_section_title
;
 Sesquiterpene Lactones from Artemisia argyi: Absolute Configuration and
 Immunosuppressant Activity.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1424
_journal_page_last               1433
_journal_paper_doi               10.1021/acs.jnatprod.8b00791
_journal_volume                  82
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20 H26 O6'
_chemical_formula_sum            'C20 H26 O6'
_chemical_formula_weight         362.42
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1487(7)
_cell_length_b                   10.3308(7)
_cell_length_c                   20.0261(14)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      5
_cell_volume                     1892.7(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25073
_diffrn_reflns_theta_full        67.585
_diffrn_reflns_theta_max         68.964
_diffrn_reflns_theta_min         4.816
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             775.997
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details 'Flack (1983), 1472 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.10(19)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.0058320
_refine_ls_shift/su_mean         0.0002465
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.258 0.265 0.993E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0499
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0495
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3438
_reflns_number_total             3485
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0471
_oxford_refine_ls_scale          0.1675(4)
_oxford_reflns_number_all        3471
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            np8b00791_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1552665