Synthesis of novel PPARα/γ dual agonists as potential drugs for the treatment of the metabolic syndrome and diabetes type II designed using a new de novo design program PROTOBUILD.
Bhurruth-Alcor, Yushma; Røst, Therese; Jorgensen, Michael R.; Kontogiorgis, Christos; Skorve, Jon; Cooper, Robert G.; Sheridan, Joseph M.; Hamilton, William D. O.; Heal, Jonathan R.; Berge, Rolf K.; Miller, Andrew D.; Organic & biomolecular chemistry 9 (2011) 1169–1188; doi:10.1039/C0OB00146E

data_7151629
_publ_section_title
;
 Synthesis of novel PPAR\a/\g dual agonists as potential drugs for the
 treatment of the metabolic syndrome and diabetes type II designed
 using a new de novo design program PROTOBUILD.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1169
_journal_page_last               1188
_journal_paper_doi               10.1039/C0OB00146E
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C26 H18 N2 O2 S'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
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_cell_measurement_theta_min      2.2892
_cell_volume                     2048.52(8)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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)
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_diffrn_measured_fraction_theta_full 0.973
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_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0501
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_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_correction_T_min  0.81707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
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_exptl_crystal_size_min          0.01
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1894
_reflns_number_total             3230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00146E.TXT
_cod_data_source_block           Compound_26
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2048.52(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7151629