Cladobotric Acids A-F: New Cytotoxic Polyketides from a New Zealand Cladobotryum sp.
Maya I. Mitova; Gerhard Lang; John W. Blunt; Nicholas J. Cummings; Anthony L. J. Cole; Ward T. Robinson; Murray H. G. Munro; Journal of Organic Chemistry 71 (2006) 492–497; doi:10.1021/jo051883l

data_4021384
_publ_section_title
;
 Cladobotric Acids A-F: New Cytotoxic Polyketides from
 a New Zealand Cladobotryum sp.
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              492
_journal_page_last               497
_journal_paper_doi               10.1021/jo051883l
_journal_volume                  71
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety
; 
C33 H41 Br O4 
;
_chemical_formula_sum            'C33 H41 Br O4'
_chemical_formula_weight         581.57
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.13(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.413(5)
_cell_length_b                   8.5331(12)
_cell_length_c                   10.0467(15)
_cell_measurement_reflns_used    8554
_cell_measurement_temperature    87(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.36
_cell_volume                     2950.2(8)
_computing_cell_refinement       'Bruker-Nonius APEX2'
_computing_data_collection       'Bruker-Nonius APEX2'
_computing_data_reduction        'Bruker-Nonius SAINT'
_computing_molecular_graphics    'Bruker-Nonius SHELXTL'
_computing_publication_material  'Bruker-Nonius SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      87(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            51805
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2.03'
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.097(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10425
_refine_ls_number_restraints     543
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0861
_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^)+(0.0920P)^2^+20.5304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                9637
_reflns_number_total             10425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo051883lsi20050908_012937.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021384