A Biomimetic Approach to the Rocaglamides Employing Photogeneration of Oxidopyryliums Derived from 3-Hydroxyflavones
Baudouin Gerard; Guilford Jones; John A. Porco; Journal of the American Chemical Society 126 (2004) 13620–13621; doi:10.1021/ja044798o

data_4113075
_publ_contact_author_address
;Department of Chemistry and Center for Chemical Methodology and Library 
Development, Boston University, Boston, Massachusetts 02215
;
_publ_contact_author_email       'porco@chem.bu.edu          '
_publ_contact_author_fax         (617)353-6466
_publ_contact_author_name        'Professor John A. Porco, Jr  '
_publ_contact_author_phone       '(617)353-2493  '
_publ_section_title
;
 A Biomimetic Approach to the Rocaglamides Employing Photogeneration of
 Oxidopyryliums Derived from 3-Hydroxyflavones
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13620
_journal_page_last               13621
_journal_paper_doi               10.1021/ja044798o
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C38 H28 Br2 O6'
_chemical_formula_weight         740.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.6770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4111(10)
_cell_length_b                   16.5031(6)
_cell_length_c                   16.4599(6)
_cell_measurement_reflns_used    3548
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.73
_cell_measurement_theta_min      2.58
_cell_volume                     6612.3(4)
_computing_cell_refinement       'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'APEX II 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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23839
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.4348
_exptl_absorpt_correction_type   'semiempirical by SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         6644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+4.1691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                4137
_reflns_number_total             6644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044798osi20040828_013709.cif
_cod_data_source_block           porco36
_cod_database_code               4113075