Terpenoids from the Marine-Derived Fungus <i>Aspergillus</i> sp. RR-YLW-12, Associated with the Red Alga <i>Rhodomela confervoides</i>.
Fang, Sheng-Tao; Liu, Xiang-Hong; Yan, Bing-Fei; Miao, Feng-Ping; Yin, Xiu-Li; Li, Wen-Zuo; Ji, Nai-Yun; Journal of natural products  (2021) –; doi:10.1021/acs.jnatprod.1c00021

data_1562889
_publ_section_title
;
 Terpenoids from the Marine-Derived Fungus <i>Aspergillus</i> sp.
 RR-YLW-12, Associated with the Red Alga <i>Rhodomela confervoides</i>.
;
_journal_name_full               'Journal of natural products'
_journal_paper_doi               10.1021/acs.jnatprod.1c00021
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H30 O9 [+ solvent]'
_chemical_formula_sum            'C26 H30 O9'
_chemical_formula_weight         486.50
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.4643(2)
_cell_length_b                   11.4643(2)
_cell_length_c                   16.5327(4)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      2.67
_cell_volume                     1881.78(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15754
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.315
_diffrn_reflns_theta_min         4.453
_exptl_absorpt_coefficient_mu    0.812
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6835
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 1939 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.712
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+0.2988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                4256
_reflns_number_total             4378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np1c00021_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'AD' was changed
to 'ad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1881.78(8)
_cod_database_code               1562889
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              7981
_shelx_hkl_checksum              57556
_shelx_fab_checksum              4505