Penisarins A and B, Sesquiterpene Coumarins Isolated from an Endophytic <i>Penicillium</i> sp.
Li, Wei; Shao, Ya-Ting; Yin, Tian-Peng; Yan, Hui; Shen, Bao-Chun; Li, Yuan-Yi; Xie, Hui-Ding; Sun, Zhong-Wen; Ma, Yu-Lu; Journal of natural products 83 (2020) 3471–3475; doi:10.1021/acs.jnatprod.0c00393

data_1559506
_publ_section_title
;
 Penisarins A and B, Sesquiterpene Coumarins Isolated from an Endophytic
 <i>Penicillium</i> sp.
;
_journal_issue                   11
_journal_name_full               'Journal of natural products'
_journal_page_first              3471
_journal_page_last               3475
_journal_paper_doi               10.1021/acs.jnatprod.0c00393
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C26 H34 O5, 0.5(H2 O)'
_chemical_formula_sum            'C26 H35 O5.5'
_chemical_formula_weight         435.54
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.784(3)
_cell_length_b                   23.336(7)
_cell_length_c                   29.173(11)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.3780
_cell_measurement_theta_min      2.4246
_cell_volume                     4618(3)
_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_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.2353
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37681
_diffrn_reflns_theta_full        74.31
_diffrn_reflns_theta_max         74.31
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_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    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.378
_refine_ls_abs_structure_details
;

Flack x determined using 1064 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0919
_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^)+(0.1553P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.3035
_reflns_number_gt                4594
_reflns_number_total             9051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np0c00393_si_002.cif
_cod_data_source_block           ky_lw296
_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/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 

 Adding full bibliography for 1559506--1559507.cif.

2022-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H70 O11'
_cod_original_formula_weight         871.08
_cod_original_formula_moiety         '2(C26 H34 O5), H2 O'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4618.(3)
_cod_database_code               1559506
_shelx_res_checksum              78283
_shelx_hkl_checksum              27867