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#$Date: 2025-08-21 11:10:50 +0100 (Thu, 21 Aug 2025) $
#$Revision: 301844 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000082
loop_
_publ_author_name
'Rib\'ar, B.'
'Vladimirov, S.'
'\<Zivanov-Staki\'c, D.'
'Strumpel, M.'
_publ_section_title
;
 Crystal structure of tetrahydrocortisol
;
_journal_issue                   8
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              499
_journal_page_last               503
_journal_paper_doi               10.1007/BF01665707
_journal_volume                  25
_journal_year                    1995
_chemical_formula_sum            'C21 H34 O5'
_chemical_name_common            tetrahydrocortisol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.696(5)
_cell_length_b                   10.227(2)
_cell_length_c                   23.688(5)
_cod_database_code               5000082
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
O1 O 0.1434(3) 0.3947(2) 0.6370(1) 1
O2 O 0.0235(3) 0.1340(2) 0.8980(1) 1
O3 O 0.0736(3) 0.6377(2) 0.9209(1) 1
O4 O 0.0670(4) 0.5654(3) 1.0622(1) 0
O5 O -0.2763(3) 0.6049(2) 1.0496(1) 1
C1 C 0.0711(4) 0.1322(3) 0.7444(1) 2
C2 C 0.0281(4) 0.2479(3) 0.7064(1) 2
C3 C 0.1857(4) 0.2823(3) 0.6709(1) 1
C4 C 0.3435(4) 0.3084(3) 0.7069(4) 2
C5 C 0.3843(4) 0.1952(3) 0.7477(1) 1
C6 C 0.5431(4) 0.2226(3) 0.7842(1) 2
C7 C 0.5080(4) 0.3274(3) 0.8283(1) 2
C8 C 0.3474(4) 0.3011(3) 0.8646(1) 1
C9 C 0.1886(3) 0.2660(2) 0.8276(1) 1
C10 C 0.2264(4) 0.1550(2) 0.7845(1) 0
C11 C 0.0225(4) 0.2495(3) 0.8630(1) 1
C12 C -0.0138(4) 0.3692(3) 0.9005(1) 2
C13 C 0.1410(3) 0.4087(3) 0.9372(1) 0
C14 C 0.3006(4) 0.4237(3) 0.8982(1) 1
C15 C 0.4366(4) 0.4874(3) 0.9359(1) 2
C16 C 0.3301(4) 0.5761(3) 0.9761(1) 2
C17 C 0.1385(4) 0.5501(3) 0.9630(1) 0
C18 C 0.1721(4) 0.3111(3) 0.9853(1) 3
C19 C 0.2691(4) 0.0233(3) 0.8122(1) 3
C20 C 0.0177(4) 0.5638(3) 1.0144(1) 0
C21 C -0.1739(5) 0.5725(4) 1.0023(1) 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
O 0.68
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 5864