A short biomimetic approach to the fully functionalized bicyclic framework of type A acylphloroglucinols.
Couladouros, Elias A.; Dakanali, Marianna; Demadis, Konstantinos D.; Vidali, Veroniki P.; Organic letters 11 (2009) 4430–4433; doi:10.1021/ol901781n

data_1504157
_publ_section_title
;
 A short biomimetic approach to the fully functionalized bicyclic
 framework of type A acylphloroglucinols.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4430
_journal_page_last               4433
_journal_paper_doi               10.1021/ol901781n
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C33 H43 Br O5'
_chemical_formula_weight         599.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.028(5)
_cell_length_b                   8.953(3)
_cell_length_c                   19.479(5)
_cell_measurement_temperature    297(2)
_cell_volume                     3105.8(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      297(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22818
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       POLYHEDRON
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.516
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     362
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0680
_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^)+(0.0915P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                2338
_reflns_number_total             7395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol901781n_si_001.cif
_cod_data_source_block           rgr208
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3105.8(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1504157