Bisacremines A-D, Dimeric Acremines Produced by a Soil-Derived Acremonium persicinum Strain.
Wu, Ping; Yao, Lei; Xu, Liangxiong; Xue, Jinghua; Wei, Xiaoyi; Journal of natural products 78 (2015) 2161–2166; doi:10.1021/np501037x

data_1529446
_publ_section_title
;
 Bisacremines A-D, Dimeric Acremines Produced by a Soil-Derived Acremonium
 persicinum Strain.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              2161
_journal_page_last               2166
_journal_paper_doi               10.1021/np501037x
_journal_volume                  78
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H32 O4'
_chemical_formula_sum            'C24 H32 O4'
_chemical_formula_weight         384.50
_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             2013-01-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7268(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.04536(5)
_cell_length_b                   13.74167(11)
_cell_length_c                   11.14078(10)
_cell_measurement_reflns_used    17788
_cell_measurement_temperature    160(4)
_cell_measurement_theta_max      71.5718
_cell_measurement_theta_min      3.2134
_cell_volume                     1076.314(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      160(4)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -24.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034  -57.0000  120.0000 94

  2 omega   39.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   55.0000   25.0000 70

  3 omega    4.00   59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   19.0000   30.0000 55

  4 omega   13.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   38.0000  -90.0000 105

  5 omega -106.00  -80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -58.0000 -164.0000 26

  6 omega  -92.00  -67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -52.0000 -155.0000 25

  7 omega   93.00  146.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000   30.0000 53

  8 omega   98.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   15.0000   30.0000 26

  9 omega   38.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000    0.0000 31

 10 omega   72.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   45.0000 -150.0000 28

 11 omega  101.00  171.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   45.0000    0.0000 70

 12 omega   74.00  126.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000 -120.0000 52

 13 omega   28.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000    0.0000 47

 14 omega   23.00   49.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000  -30.0000 26

 15 omega   38.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000 -180.0000 38

 16 omega  140.00  166.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   30.0000 -120.0000 26

 17 omega   27.00   57.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000   90.0000 30

 18 omega  126.00  172.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000   60.0000 46

 19 omega   24.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000  150.0000 31

 20 omega   42.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -67.0000    7.0000 87

 21 omega   91.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000   60.0000 30

 22 omega   76.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   45.0000 -120.0000 30

 23 omega  111.00  137.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   55.0000   25.0000 26

 24 omega   30.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000 -120.0000 44

 25 omega   34.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -70.0000  -48.0000 43

 26 omega   43.00   68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000 -180.0000 25

 27 omega   69.00  148.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -15.0000 -150.0000 79

 28 omega   32.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000  150.0000 26

 29 omega  103.00  130.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   30.0000 -150.0000 27

 30 omega   26.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -15.0000 -150.0000 26

 31 omega   29.00   68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000   30.0000 39

 32 omega   76.00  140.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000  -90.0000 64

 33 omega   81.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   30.0000 -120.0000 25

 34 omega   73.00  126.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000  -60.0000 53

 35 omega   30.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -61.0000 -120.0000 26

 36 omega  124.00  150.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   30.0000  -90.0000 26

 37 omega   91.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   15.0000 -150.0000 26

 38 omega  138.00  175.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   15.0000 -150.0000 37

 39 omega  111.00  137.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   15.0000   90.0000 26

 40 omega  111.00  137.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -15.0000  -30.0000 26

 41 omega  103.00  128.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -60.0000   92.0000 25

 42 omega  -70.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034   57.0000  -30.0000 100

 43 omega  -33.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034  -67.0000   34.0000 106

 44 omega   15.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   57.0000  150.0000 100

 45 omega   11.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   68.0000 -158.0000 106

 46 omega   11.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   70.0000   32.0000 50

 47 omega  -30.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034  -57.0000 -180.0000 100

 48 omega   15.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   57.0000  -30.0000 100

 49 omega -169.00  -66.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -63.0000  -17.0000 103

 50 omega   72.00  174.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   45.0000 -180.0000 102

 51 omega   24.00  132.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -70.0000   62.0000 108

 52 omega   24.00  132.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -70.0000  179.0000 108

 53 omega   71.00  174.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000  120.0000 103

 54 omega   26.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000  120.0000 51
;
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1462862000
_diffrn_orient_matrix_UB_12      0.0513871000
_diffrn_orient_matrix_UB_13      0.0872079000
_diffrn_orient_matrix_UB_21      -0.1625590000
_diffrn_orient_matrix_UB_22      0.0532011000
_diffrn_orient_matrix_UB_23      0.0587287000
_diffrn_orient_matrix_UB_31      -0.0134642000
_diffrn_orient_matrix_UB_32      -0.0842510000
_diffrn_orient_matrix_UB_33      0.0902944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20471
_diffrn_reflns_theta_full        71.72
_diffrn_reflns_theta_max         71.72
_diffrn_reflns_theta_min         3.98
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                4098
_reflns_number_total             4184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np501037x_si_001.cif
_cod_data_source_block           wxy_b6024b_130110_2
_cod_depositor_comments          'Adding full bibliography for 1529446.cif.'
_cod_database_code               1529446
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H5A,H5B} of C5, H8' of C8', H8 of C8, H3A of C3, H2 of C2, H5' of C5', H6
  of C6, H3' of C3', H2' of C2', H6' of C6', {H11A,H11B} of C11, {H11C,H11D} of
  C11', H7 of C7, H7' of C7'
 At 1.5 times of:
  {H10A,H10B,H10C} of C10, {H10D,H10E,H10F} of C10', {H12D,H12E,H12F} of C12',
   {H12A,H12B,H12C} of C12, H1 of O1, H4 of O4, H3 of O3
2.a Ternary CH refined with riding coordinates:
 C3(H3A), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C11'(H11C,H11D)
2.c Aromatic/amide H refined with riding coordinates:
 C7'(H7'), C7(H7), C8'(H8'), C8(H8), C2(H2), C5'(H5'), C3'(H3'), C2'(H2'),
 C6'(H6')
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F), C12(H12A,H12B,H12C), C12'(H12D,
 H12E,H12F)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O4(H4)
;