Development of a concise synthesis of ouabagenin and hydroxylated corticosteroid analogues.
Renata, Hans; Zhou, Qianghui; Dünstl, Georg; Felding, Jakob; Merchant, Rohan R.; Yeh, Chien-Hung; Baran, Phil S.; Journal of the American Chemical Society 137 (2015) 1330–1340; doi:10.1021/ja512022r

data_4123283
_publ_section_title
;
 Development of a concise synthesis of ouabagenin and hydroxylated
 corticosteroid analogues.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1330
_journal_page_last               1340
_journal_paper_doi               10.1021/ja512022r
_journal_volume                  137
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C22 H27 Cl F O5'
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 90
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_cell_formula_units_Z            4
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_cell_measurement_temperature    100(2)
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_cell_volume                     1946.7(2)
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_diffrn_measured_fraction_theta_max 0.996
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_exptl_crystal_F_000             900
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1961 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_max     0.998
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_cod_data_source_file            ja512022r_si_005.cif
_cod_data_source_block           baran422
_cod_depositor_comments
'Adding full bibliography for 4123278--4123285.cif.'
_cod_database_code               4123283
_shelx_estimated_absorpt_t_min   0.921
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_shelx_res_checksum              12038
_shelx_hkl_checksum              46289