Identification and bioactivity evaluation of secondary metabolites from Antarctic-derived Penicillium chrysogenum CCTCC M 2020019
Khan, Imran; Zhang, Haibo; Liu, Wei; Zhang, Liping; Peng, Fang; Chen, Yuchan; Zhang, Qingbo; Zhang, Guangtao; Zhang, Weimin; Zhang, Changsheng; RSC Advances 10 (2020) 20738–20744; doi:10.1039/D0RA03529G

data_7240595
_publ_section_title
;
 Identification and bioactivity evaluation of secondary metabolites from
 Antarctic-derived Penicillium chrysogenum CCTCC M 2020019
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              20738
_journal_page_last               20744
_journal_paper_doi               10.1039/D0RA03529G
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'Penicillium chrysogenum CCTCC M 2020019'
_chemical_formula_moiety         'C2 H6 O S, C9 H6 N O'
_chemical_formula_sum            'C11 H12 N O2 S'
_chemical_formula_weight         222.28
_chemical_name_systematic        'Xanthocillin X'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-29 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.434(3)
_cell_angle_beta                 102.426(4)
_cell_angle_gamma                94.819(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4707(3)
_cell_length_b                   6.4978(2)
_cell_length_c                   13.6439(5)
_cell_measurement_reflns_used    3518
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      73.8230
_cell_measurement_theta_min      6.9200
_cell_volume                     553.23(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -28.00  30.00   0.50    0.50    --    0.00 -82.00 120.00  116
  2  \w    -19.00   8.00   0.50    0.50    --    0.00 -82.00 -90.00   54
  3  \w    -46.00 -12.00   0.50    0.50    --    0.00 -77.00-180.00   68
  4  \w    -45.00   7.00   0.50    0.50    --    0.00 -77.00  30.00  104
  5  \w    -24.00  11.00   0.50    0.50    --    0.00 -82.00-120.00   70
  6  \w     55.00 122.00   0.50    0.50    --   95.20 -77.00 -30.00  134
  7  \w      6.00 109.00   0.50    0.50    --   95.20 -15.00  90.00  206
  8  \w      6.00 116.00   0.50    0.50    --   95.20 -61.00-120.00  220
  9  \w     24.00 123.00   0.50    0.50    --   95.20 -82.00-120.00  198
 10  \w    152.00 185.00   0.50    0.50    --   95.20  30.00  60.00   66
 11  \w     67.00 102.00   0.50    0.50    --   95.20 -82.00 150.00   70
 12  \w     22.00  82.00   0.50    0.50    --   95.20 -82.00  30.00  120
 13  \w     91.00 126.00   0.50    0.50    --   95.20 -82.00  30.00   70
 14  \w     44.00  71.00   0.50    0.50    --   95.20 -82.00-180.00   54
 15  \w     80.00 127.00   0.50    0.50    --   95.20  77.00  60.00   94
 16  \w     31.00  73.00   0.50    0.50    --   95.20 -61.00  90.00   84
 17  \w     80.00 138.00   0.50    0.50    --   95.20  30.00  60.00  116
 18  \w      6.00 112.00   0.50    0.50    --   95.20 -82.00  90.00  212
 19  \w     72.00 156.00   0.50    0.50    --   95.20  15.00   0.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2250881000
_diffrn_orient_matrix_UB_12      0.0838599000
_diffrn_orient_matrix_UB_13      -0.0075991000
_diffrn_orient_matrix_UB_21      0.0667553000
_diffrn_orient_matrix_UB_22      0.0494296000
_diffrn_orient_matrix_UB_23      0.1162551000
_diffrn_orient_matrix_UB_31      0.0711404000
_diffrn_orient_matrix_UB_32      -0.2194679000
_diffrn_orient_matrix_UB_33      0.0062108000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4537
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.078
_diffrn_reflns_theta_min         6.705
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             234
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0457
_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^)+(0.1041P)^2^+0.0820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2030
_reflns_number_total             2136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03529g2.cif
_cod_data_source_block           zhanghaibo_zys6-5_collect
_cod_depositor_comments
'Adding full bibliography for 7240595--7240596.cif.'
_cod_database_code               7240595
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C22 H24 Cl2 N2 O4 '
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C6(H6), C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
2.c Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_shelx_res_checksum              39387
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.008
_oxdiff_exptl_absorpt_empirical_full_min 0.581