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_1513368
_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 unk
_chemical_formula_moiety         'C23 H31 N O4, H O0.5'
_chemical_formula_sum            'C23 H31.5 N O4.5'
_chemical_formula_weight         393.99
_chemical_name_systematic
;
 ? 
;
_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             2013-05-09
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.934(7)
_cell_length_b                   7.8815(16)
_cell_length_c                   8.732(3)
_cell_measurement_reflns_used    1063
_cell_measurement_temperature    104.3
_cell_measurement_theta_max      72.6235
_cell_measurement_theta_min      2.9813
_cell_volume                     2038.5(10)
_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      104.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
  1 omega  -60.00  -33.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 27

  2 omega  -34.00   -3.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  120.0000 31

  3 omega    2.00   30.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  120.0000 28

  4 omega  -77.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000   60.0000 79

  5 omega  -60.00   25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000   30.0000 85

  6 omega  -70.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000  -60.0000 98

  7 omega  -36.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000 -120.0000 62

  8 omega  -65.00  -17.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   64.0000 -156.0000 48

  9 omega   45.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   60.0000 81

 10 omega   86.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -158.0000   35.0000 42

 11 omega   94.00  173.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -60.0000 79

 12 omega   41.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 55

 13 omega   42.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 50

 14 omega   47.00  130.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -64.0000  156.0000 83

 15 omega   51.00   79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -118.0000  -95.0000 28

 16 omega  121.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000   60.0000 57

 17 omega  149.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  118.0000  -84.0000 27

 18 omega  113.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  118.0000  -84.0000 26

 19 omega   43.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -118.0000    9.0000 68

 20 omega   49.00  164.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  120.0000 115

 21 omega  117.00  160.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   64.0000  113.0000 43

 22 omega   46.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 25

 23 omega   51.00  164.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000  -90.0000 113

 24 omega   64.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -93.0000   13.0000 81
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0272842000
_diffrn_orient_matrix_UB_12      -0.1181060000
_diffrn_orient_matrix_UB_13      -0.1185287000
_diffrn_orient_matrix_UB_21      -0.0269972000
_diffrn_orient_matrix_UB_22      0.1532459000
_diffrn_orient_matrix_UB_23      -0.0732685000
_diffrn_orient_matrix_UB_31      0.0350936000
_diffrn_orient_matrix_UB_32      0.0259736000
_diffrn_orient_matrix_UB_33      -0.1114315000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6142
_diffrn_reflns_theta_full        72.78
_diffrn_reflns_theta_max         72.78
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66571
_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    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(8)
_refine_ls_extinction_coef       0.0037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.754
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.753
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.1407
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3467
_refine_ls_wR_factor_ref         0.3770
_reflns_number_gt                2377
_reflns_number_total             3825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np400824u_si_004.cif
_cod_data_source_block           exp_1339
_cod_original_cell_volume        2038.6(10)
_cod_original_formula_sum        'C23 H31.50 N O4.50'
_cod_database_code               1513368