Chartarlactams A-P, Phenylspirodrimanes from the Sponge-Associated Fungus Stachybotrys chartarum with Antihyperlipidemic Activities.
Li, Yong; Wu, Chongming; Liu, Dong; Proksch, Peter; Guo, Peng; Lin, Wenhan; Journal of natural products 77 (2014) 138–147; doi:10.1021/np400824u

data_1513370
_publ_section_title
;
 Chartarlactams A-P, Phenylspirodrimanes from the Sponge-Associated Fungus
 Stachybotrys chartarum with Antihyperlipidemic Activities.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              138
_journal_page_last               147
_journal_paper_doi               10.1021/np400824u
_journal_volume                  77
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C23 H31 N O5), H2 O'
_chemical_formula_sum            'C23 H32 N O5.5'
_chemical_formula_weight         410.49
_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             2012-11-22
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.885(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5137(4)
_cell_length_b                   13.1195(5)
_cell_length_c                   15.3947(6)
_cell_measurement_reflns_used    7861
_cell_measurement_temperature    131.6
_cell_measurement_theta_max      71.8851
_cell_measurement_theta_min      3.3653
_cell_volume                     2120.77(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      131.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega  -11.00   16.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  120.0000 27

  2 omega  -31.00   -6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   87.0000  121.0000 25

  3 omega  -13.00   13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -87.0000   58.0000 26

  4 omega    6.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -150.0000 44

  5 omega -106.00  -17.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -37.0000 -120.0000 89

  6 omega  -28.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000  120.0000 26

  7 omega  -95.00  -69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000  120.0000 26

  8 omega  -55.00  -22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -45.0000   60.0000 33

  9 omega -113.00  -21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -45.0000  150.0000 92

 10 omega  -29.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   45.0000   60.0000 57

 11 omega  -49.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   45.0000  150.0000 70

 12 omega   31.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   30.0000 34

 13 omega   93.00  126.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   30.0000 33

 14 omega   29.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000   67.0000 68

 15 omega   82.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 26

 16 omega   82.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 95

 17 omega   42.00   93.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 51

 18 omega   87.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   35.0000  155.0000 31

 19 omega  133.00  160.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 27

 20 omega  122.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 55

 21 omega   60.00   88.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   90.0000 28

 22 omega  102.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -180.0000 73

 23 omega   82.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  120.0000 25

 24 omega   82.00  134.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 52

 25 omega  149.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 26

 26 omega   89.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  120.0000 32

 27 omega   41.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 57

 28 omega  151.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  150.0000 26

 29 omega   89.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 89

 30 omega   71.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 25

 31 omega   80.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 26

 32 omega  100.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -150.0000 75

 33 omega   78.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  150.0000 26

 34 omega   82.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 26

 35 omega  128.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000 -180.0000 49

 36 omega   77.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000 -180.0000 41

 37 omega  122.00  148.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 26

 38 omega  100.00  127.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 27

 39 omega   82.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 31
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1297340000
_diffrn_orient_matrix_UB_12      0.0115621000
_diffrn_orient_matrix_UB_13      -0.0411762000
_diffrn_orient_matrix_UB_21      -0.0659862000
_diffrn_orient_matrix_UB_22      0.0518872000
_diffrn_orient_matrix_UB_23      -0.0798827000
_diffrn_orient_matrix_UB_31      0.0181190000
_diffrn_orient_matrix_UB_32      0.1047577000
_diffrn_orient_matrix_UB_33      0.0441043000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15752
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         4.21
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.4286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                7393
_reflns_number_total             7762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np400824u_si_003.cif
_cod_data_source_block           exp_978
_cod_original_cell_volume        2120.76(13)
_cod_database_code               1513370
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97