Synthesis of 12β-methyl-18-<i>nor</i>-avicholic acid analogues as potential TGR5 agonists.
Ure, Elizabeth M.; Harris, Lawrence D.; Cameron, Scott A.; Weymouth-Wilson, Alex; Furneaux, Richard H.; Pitman, Janet L.; Hinkley, Simon F.; Luxenburger, Andreas; Organic & biomolecular chemistry 20 (2022) 3511–3527; doi:10.1039/d1ob02401a

data_7158527
_publ_section_title
;
 Synthesis of 12\b-methyl-18-<i>nor</i>-avicholic acid analogues as
 potential TGR5 agonists.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3511
_journal_page_last               3527
_journal_paper_doi               10.1039/d1ob02401a
_journal_volume                  20
_journal_year                    2022
_chemical_absolute_configuration rmad
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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;
2021-10-15 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.147
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_refine_ls_abs_structure_details
;
 Flack x determined using 2329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
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_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.0697
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_reflns_number_gt                5429
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_cod_depositor_comments
'Adding full bibliography for 7158525--7158531.cif.'
_cod_original_cell_volume        2767.60(4)
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_shelx_hkl_checksum              82094