Antineoplastic diterpene-benzoate macrolides from the Fijian red alga Callophycus serratus.
Kubanek, Julia; Prusak, Anne C.; Snell, Terry W.; Giese, Rachel A.; Hardcastle, Kenneth I.; Fairchild, Craig R.; Aalbersberg, William; Raventos-Suarez, Carmen; Hay, Mark E.; Organic letters 7 (2005) 5261–5264; doi:10.1021/ol052121f

data_1506746
_publ_section_title
;
 Antineoplastic diterpene-benzoate macrolides from the Fijian red alga
 Callophycus serratus.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5261
_journal_page_last               5264
_journal_paper_doi               10.1021/ol052121f
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '[C29 H45 Br3 O6], 1.5[C H4 O]'
_chemical_formula_sum            'C30.5 H51 Br3 O7.5'
_chemical_formula_weight         777.44
_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            4
_cell_length_a                   11.924(3)
_cell_length_b                   13.948(3)
_cell_length_c                   21.755(5)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.26
_cell_measurement_theta_min      3.76
_cell_volume                     3618.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7717
_diffrn_reflns_theta_full        56.92
_diffrn_reflns_theta_max         56.92
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    4.472
_exptl_absorpt_correction_T_max  0.3893
_exptl_absorpt_correction_T_min  0.2678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.1174
_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^)+(0.1500P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2729
_refine_ls_wR_factor_ref         0.2797
_reflns_number_gt                3243
_reflns_number_total             3801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052121fsi20050902_111938.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3618.3(15)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C30.50 H51 Br3 O7.50'
_cod_database_code               1506746