Crystal structures of two polymorphs of tixocortol pivalate
Rousselin, Yoann; Yolka, Sylvie; Clavel, Alexandre; Acta Crystallographica Section E 77 (2021) 809–813; doi:10.1107/S2056989021007167

data_2243875
_publ_section_title
;
 Crystal structures of two polymorphs of tixocortol pivalate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              809
_journal_page_last               813
_journal_paper_doi               10.1107/S2056989021007167
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C26 H38 O5 S'
_chemical_formula_moiety         'C26 H38 O5 S'
_chemical_formula_sum            'C26 H38 O5 S'
_chemical_formula_weight         462.62
_chemical_name_systematic
;(<i>S</i>)-{2-[(8<i>S</i>,9<i>S</i>,10<i>R</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-2-oxoethyl}
2,2-dimethylpropanethioate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
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SAINT (Bruker, 2016)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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ShelXL (Sheldrick, 2015b)
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_computing_structure_solution
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ShelXT (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR MX multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1022
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30900
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_diffrn_reflns_theta_min         3.112
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.389
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
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_refine_ls_number_reflns         4303
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+1.3292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3803
_reflns_number_total             4303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2019sup1.cif
_cod_data_source_block           SY20C174
_cod_database_code               2243875
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.931
_cod_database_fobs_code 2243875