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_1513369
_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         'C23 H29 N O5, H O0.5'
_chemical_formula_sum            'C23 H30 N O5.5'
_chemical_formula_weight         408.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-11-21
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.335(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5456(11)
_cell_length_b                   7.8704(3)
_cell_length_c                   8.8858(3)
_cell_measurement_reflns_used    3409
_cell_measurement_temperature    103.5
_cell_measurement_theta_max      71.7507
_cell_measurement_theta_min      3.0072
_cell_volume                     2053.65(13)
_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      103.5
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega   45.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -60.0000 26

  2 omega  -49.00   12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000    0.0000 61

  3 omega  -31.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  -90.0000 52

  4 omega -110.00  -41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000  153.0000 69

  5 omega  -46.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000   60.0000 28

  6 omega  -54.00   28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   45.0000 -180.0000 82

  7 omega  -75.00  -43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -37.0000  -90.0000 32

  8 omega  -13.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000   90.0000 43

  9 omega  -36.00    5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -15.0000    0.0000 41

 10 omega -116.00  -74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -15.0000    0.0000 42

 11 omega   27.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -90.0000 77

 12 omega   88.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   78.0000  -25.0000 26

 13 omega   95.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 82

 14 omega   43.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -78.0000   29.0000 33

 15 omega   99.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 26

 16 omega   60.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   30.0000 29

 17 omega  126.00  167.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 41

 18 omega   89.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 26

 19 omega   82.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 26

 20 omega   53.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 26

 21 omega   82.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 36

 22 omega  129.00  155.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 26

 23 omega  114.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 62

 24 omega   60.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000    0.0000 31

 25 omega   59.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 41

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

 27 omega   47.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 49

 28 omega   91.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -150.0000 87

 29 omega   98.00  124.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   57.0000  -65.0000 26

 30 omega   82.00  139.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -78.0000   29.0000 57

 31 omega   72.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  -30.0000 26

 32 omega   82.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 96

 33 omega   83.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -90.0000 26

 34 omega  129.00  165.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -90.0000 36

 35 omega  143.00  168.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -180.0000 25

 36 omega   96.00  122.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000 -180.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0013594000
_diffrn_orient_matrix_UB_12      -0.0966571000
_diffrn_orient_matrix_UB_13      -0.1502547000
_diffrn_orient_matrix_UB_21      0.0444241000
_diffrn_orient_matrix_UB_22      0.0925359000
_diffrn_orient_matrix_UB_23      -0.0257444000
_diffrn_orient_matrix_UB_31      0.0278510000
_diffrn_orient_matrix_UB_32      -0.1428138000
_diffrn_orient_matrix_UB_33      0.0849767000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7236
_diffrn_reflns_theta_full        71.90
_diffrn_reflns_theta_max         71.90
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83500
_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    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0663P)^2^+0.2307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3696
_reflns_number_total             3879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np400824u_si_002.cif
_cod_data_source_block           exp_966
_cod_original_cell_volume        2053.63(13)
_cod_original_formula_sum        'C23 H30 N O5.50'
_cod_database_code               1513369
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97