Dehydroxychlorofusarielin B, an antibacterial polyoxygenated decalin derivative from the marine-derived fungus Aspergillus sp.
Nguyen, Hung Phi; Zhang, Dahai; Lee, Uk; Kang, Jung Sook; Choi, Hong Dae; Son, Byeng Wha; Journal of natural products 70 (2007) 1188–1190; doi:10.1021/np060552g

data_1505222
_publ_section_title
;
 Dehydroxychlorofusarielin B, an antibacterial polyoxygenated decalin
 derivative from the marine-derived fungus Aspergillus sp.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              1188
_journal_page_last               1190
_journal_paper_doi               10.1021/np060552g
_journal_volume                  70
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H39 Cl O4, 0.75(H2O)'
_chemical_formula_sum            'C25 H40.5 Cl O4.75'
_chemical_formula_weight         452.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0682(6)
_cell_length_b                   17.380(1)
_cell_length_c                   29.355(2)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.01
_cell_measurement_theta_min      2.18
_cell_volume                     5646.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP III (Farrugia, 1997)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97-2 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_av_sigmaI/netI    0.2443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35035
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(15)
_refine_ls_extinction_coef       0.031(2)
_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   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12269
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.2537
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.3119
_reflns_number_gt                4787
_reflns_number_total             12269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            np060552gsi20061130_104347.cif
_cod_data_source_block           c:\x-rayc\son\son2\son2
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_formula_sum        'C25 H40.50 Cl O4.75'
_cod_database_code               1505222