Bioactive terpenoids from Santalum album derived endophytic fungus Fusarium sp. YD-2
Yan, Chong; Liu, Weiyang; Li, Jing; Deng, Yanlian; Chen, Senhua; Liu, Hongju; RSC Advances 8 (2018) 14823–; doi:10.1039/C8RA02430H

data_7230502
_publ_section_title
;
 Bioactive terpenoids from Santalum album derived endophytic fungus
 Fusarium sp. YD-2
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              14823
_journal_paper_doi               10.1039/C8RA02430H
_journal_volume                  8
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         '3(C H Cl3), 2(C27 H36 O10)'
_chemical_formula_sum            'C57 H75 Cl9 O20'
_chemical_formula_weight         1399.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-01-09 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.11110(10)
_cell_length_b                   11.04240(10)
_cell_length_c                   20.3079(2)
_cell_measurement_reflns_used    20013
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9680
_cell_measurement_theta_min      3.9280
_cell_volume                     3156.64(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     43.00  77.00   1.00    1.00    --   41.89  37.00 -90.00   34
  2  \w     66.00 118.00   1.00    1.00    --   41.89  77.00  30.00   52
  3  \w     96.00 123.00   1.00    1.26    --  107.79 125.00  90.00   27
  4  \w    101.00 177.00   1.00    1.26    --  107.79 125.00  60.00   76
  5  \w    130.00 178.00   1.00    1.26    --  107.79  77.00 -30.00   48
  6  \w    126.00 172.00   1.00    1.26    --  107.79  77.00 -90.00   46
  7  \w    123.00 174.00   1.00    1.26    --  107.79  77.00 -60.00   51
  8  \w    111.00 177.00   1.00    1.26    --  107.79  77.00-120.00   66
  9  \w     86.00 113.00   1.00    1.26    --  107.79  30.00   0.00   27
 10  \w     82.00 108.00   1.00    1.26    --  107.79  45.00 -60.00   26
 11  \w     81.00 106.00   1.00    1.26    --  107.79  30.00 -60.00   25
 12  \w     80.00 105.00   1.00    1.26    --  107.79  61.00 -90.00   25
 13  \w     83.00 109.00   1.00    1.26    --  107.79  45.00 -90.00   26
 14  \w     79.00 106.00   1.00    1.26    --  107.79  61.00 -60.00   27
 15  \w     84.00 111.00   1.00    1.26    --  107.79  30.00 -30.00   27
 16  \w     79.00 105.00   1.00    1.26    --  107.79  61.00   0.00   26
 17  \w     83.00 177.00   1.00    1.26    --  107.79  30.00  30.00   94
 18  \w    121.00 172.00   1.00    1.26    --  107.79 125.00 150.00   51
 19  \w     97.00 158.00   1.00    1.26    --  107.79  61.00  60.00   61
 20  \w     82.00 108.00   1.00    1.26    --  107.79  45.00   0.00   26
 21  \w     82.00 108.00   1.00    1.26    --  107.79  45.00 -30.00   26
 22  \w     75.00 101.00   1.00    1.26    --  107.79  77.00 -90.00   26
 23  \w     79.00 105.00   1.00    1.26    --  107.79  61.00-120.00   26
 24  \w     77.00 102.00   1.00    1.26    --  107.79  77.00-150.00   25
 25  \w     75.00 101.00   1.00    1.26    --  107.79  77.00-120.00   26
 26  \w     75.00 101.00   1.00    1.26    --  107.79  77.00 -60.00   26
 27  \w     79.00 105.00   1.00    1.26    --  107.79  61.00 -30.00   26
 28  \w     75.00 101.00   1.00    1.26    --  107.79  77.00 -30.00   26
 29  \w     25.00  80.00   1.00    1.26    --  107.79 -94.00   0.00   55
 30  \w      3.00  60.00   1.00    1.00    --   41.89 -99.00  30.00   57
 31  \w      5.00  80.00   1.00    1.00    --   41.89 -99.00 120.00   75
 32  \w    -70.00 -43.00   1.00    1.00    --  -41.89 -57.00-120.00   27
 33  \w    -70.00 -34.00   1.00    1.00    --  -41.89 -37.00 -90.00   36
 34  \w   -110.00 -14.00   1.00    1.00    --  -41.89 -57.00 -90.00   96
 35  \w   -118.00 -13.00   1.00    1.00    --  -41.89 -77.00-180.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1057010000
_diffrn_orient_matrix_UB_12      -0.0299678000
_diffrn_orient_matrix_UB_13      0.0059158000
_diffrn_orient_matrix_UB_21      -0.0231098000
_diffrn_orient_matrix_UB_22      0.0452016000
_diffrn_orient_matrix_UB_23      -0.0710857000
_diffrn_orient_matrix_UB_31      0.0164473000
_diffrn_orient_matrix_UB_32      -0.1285394000
_diffrn_orient_matrix_UB_33      -0.0263685000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28787
_diffrn_reflns_theta_full        74.05
_diffrn_reflns_theta_max         74.05
_diffrn_reflns_theta_min         3.70
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         12189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1102P)^2^+4.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                11847
_reflns_number_total             12189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra02430h2.cif
_cod_data_source_block           17041201
_cod_database_code               7230502
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.97
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C61(H61), C78(H78), C85(H85), C1(H1), C3'(H3'), C4'(H4'), C5(H5), C5'(H5'),
 C7(H7), C8(H8), C1AA(H1AA), C49(H49), C51(H51), C55(H55), C56(H56), C74(H74),
 C81(H81)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C11(H11A,H11B), C15(H15A,H15B), C2AA(H2AA,H2AB),
 C42(H42A,H42B), C54(H54A,H54B), C82(H82A,H82B)
2.c Idealised Me refined as rotating group:
 C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C68(H68A,H68B,H68C), C34(H34A,
 H34B,H34C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C66(H66A,H66B,H66C), C79(H79A,H79B,H79C)
;
_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 2.139
_oxdiff_exptl_absorpt_empirical_full_min 0.712