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_7240596
_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_formula_moiety         'C9 H9 N O2'
_chemical_formula_sum            'C9 H9 N O2'
_chemical_formula_weight         163.17
_chemical_name_systematic
'N-[2-trans-(4-hydroxyphenyl) ethenyl] formamide'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9027(9)
_cell_length_b                   6.9592(4)
_cell_length_c                   18.0598(16)
_cell_measurement_reflns_used    1601
_cell_measurement_temperature    105(8)
_cell_measurement_theta_max      71.8040
_cell_measurement_theta_min      4.8720
_cell_volume                     1621.6(2)
_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      105(8)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_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     -1.00  25.00   0.50    5.00    --    0.00 -82.00 -30.00   52
  2  \w    -33.00  -4.00   0.50    5.00    --    0.00 -82.00 -30.00   58
  3  \w    -33.00  21.00   0.50    5.00    --    0.00 -82.00-150.00  108
  4  \w      8.00 110.00   0.50   20.00    --   95.80 -45.00  30.00  204
  5  \w     51.00  78.00   0.50   20.00    --   95.80 -15.00-150.00   54
  6  \w      9.00  35.00   0.50   20.00    --   95.80 -15.00-150.00   52
  7  \w     92.00 185.00   0.50   20.00    --   95.80  82.00 120.00  186
  8  \w     74.00 103.00   0.50   20.00    --   95.80 -45.00-120.00   58
  9  \w     24.00  59.00   0.50   20.00    --   95.80 -45.00-120.00   70
;
_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      0.0069909000
_diffrn_orient_matrix_UB_12      -0.1417213000
_diffrn_orient_matrix_UB_13      -0.0653207000
_diffrn_orient_matrix_UB_21      -0.0900961000
_diffrn_orient_matrix_UB_22      0.1047002000
_diffrn_orient_matrix_UB_23      -0.0387151000
_diffrn_orient_matrix_UB_31      0.0780144000
_diffrn_orient_matrix_UB_32      0.1340358000
_diffrn_orient_matrix_UB_33      -0.0388698000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4560
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.299
_diffrn_reflns_theta_min         4.898
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88576
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0592P)^2^+0.4113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             1609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra03529g2.cif
_cod_data_source_block           khan_f4-p2_collect
_cod_depositor_comments
'Adding full bibliography for 7240595--7240596.cif.'
_cod_database_code               7240596
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C72 H72 N8 O16 '
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N9(H9), C8(H8), C6(H6), C2(H2), C5(H5), C7(H7), C3(H3), C10(H10)
2.b Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_shelx_res_checksum              7370
_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 1.317
_oxdiff_exptl_absorpt_empirical_full_min 0.811