#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000839
loop_
_publ_author_name
'Maes, D.'
'Wyns, L.'
'Lisgarten, J.'
'Lisgarten, D.'
'Palmer, R.'
_publ_section_title
;
 Structure of
 (20<i>R</i>)-5\a-pregnano[3,4-<i>c</i>][1,2,5]oxadiazol-20-ol (HS1011)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1092
_journal_page_last               1095
_journal_paper_doi               10.1107/S010827019101466X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C21 H32 N2 O2'
_chemical_formula_weight         344
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3530(10)
_cell_length_b                   10.1530(10)
_cell_length_c                   25.324(3)
_cell_volume                     1890.6(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.53
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             752
_cod_data_source_file            he0035.cif
_cod_data_source_block           he0035a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        1891
_cod_database_code               2000839
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) -.1769(3) -.0443(2) -.39070(10) .048
C(2) -.1790(3) .0235(3) -.33640(10) .056
C(3) .0072(3) .0750(2) -.32310(10) .045
C(4) .1518(3) .0758(2) -.35960(10) .040
C(5) .1396(2) .0216(2) -.41410(10) .038
C(6) .2736(3) .0809(2) -.45310(10) .044
C(7) .2621(3) .0080(2) -.50560(10) .042
C(8) .0675(2) .0059(2) -.52710(10) .033
C(9) -.0692(2) -.0479(2) -.48590(10) .035
C(10) -.0607(2) .0269(2) -.43290(10) .036
C(11) -.2590(2) -.0556(2) -.51080(10) .041
C(12) -.2643(3) -.1373(2) -.56140(10) .042
C(13) -.1312(3) -.0856(2) -.60270(10) .036
C(14) .0563(3) -.0796(2) -.57610(10) .039
C(15) .1873(3) -.0542(2) -.62230(10) .048
C(16) .1036(3) -.1340(2) -.66820(10) .049
C(17) -.0864(3) -.1799(2) -.64870(10) .037
C(18) -.2189(3) -.1924(2) -.69480(10) .044
C(19) -.1610(4) -.2952(2) -.73400(10) .060
C(20) -.1966(4) .0479(2) -.62420(10) .054
C(21) -.1261(3) .1709(2) -.43880(10) .051
N(1) .2957(3) .1303(2) -.33770(10) .055
N(2) .0588(3) .1279(3) -.27900(10) .060
O(1) -.3944(2) -.2239(2) -.67400(10) .056
O(2) .2412(3) .1641(2) -.28740(10) .063
H(11) -.3151(3) -.0490(2) -.40500(10) .033(3)
H(12) -.1243(3) -.1429(2) -.38590(10) .033(3)
H(21) -.2192(3) -.0474(3) -.30680(10) .063(5)
H(22) -.2750(3) .1040(3) -.33680(10) .063(5)
H(5) .1818(2) -.0802(2) -.41240(10) .104(12)
H(61) .4097(3) .0715(2) -.43750(10) .059(5)
H(62) .2424(3) .1837(2) -.45900(10) .059(5)
H(71) .3483(3) .0575(2) -.53380(10) .050(4)
H(72) .3090(3) -.0919(2) -.50020(10) .050(4)
H(8) .0315(2) .1064(2) -.53640(10) .036(5)
H(9) -.0308(2) -.1470(2) -.47510(10) .0580(10)
H(111) -.3027(2) .0433(2) -.52000(10) .041(4)
H(112) -.3514(2) -.0987(2) -.48250(10) .041(4)
H(121) -.4002(3) -.1340(2) -.57750(10) .035(4)
H(122) -.2293(3) -.2397(2) -.55200(10) .035(4)
H(14) .0955(3) -.1692(2) -.55620(10) .077(9)
H(151) .1926(3) .0492(2) -.63210(10) .061(5)
H(152) .3225(3) -.0889(2) -.61310(10) .061(5)
H(161) .1875(3) -.2184(2) -.67710(10) .071(6)
H(162) .0898(3) -.0736(2) -.70310(10) .071(6)
H(17) -.0945(3) -.2784(2) -.63270(10) .026(4)
H(18) -.2230(3) -.1006(2) -.71630(10) .053(6)
H(191) -.0246(4) -.2723(2) -.74690(10) .169(13)
H(192) -.2519(4) -.2888(2) -.76710(10) .169(13)
H(193) -.1624(4) -.3938(2) -.71800(10) .169(13)
H(201) -.0974(4) .0745(2) -.65370(10) .092(6)
H(202) -.2035(4) .1243(2) -.59460(10) .092(6)
H(203) -.3282(4) .0365(2) -.64250(10) .092(6)
H(211) -.0486(3) .2157(2) -.47030(10) .053(4)
H(212) -.0941(3) .2190(2) -.40190(10) .053(4)
H(213) -.2695(3) .1812(2) -.44690(10) .053(4)
H(1) -.484(3) -.218(2) -.7003(8) .032(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.539(3)
C(1) C(10) 1.546(2)
C(2) C(3) 1.504(3)
C(3) C(4) 1.409(3)
C(3) N(2) 1.295(3)
C(4) C(5) 1.489(2)
C(4) N(1) 1.317(3)
C(5) C(6) 1.519(3)
C(5) C(10) 1.549(2)
C(6) C(7) 1.524(3)
C(7) C(8) 1.532(2)
C(8) C(9) 1.548(2)
C(8) C(14) 1.518(2)
C(9) C(10) 1.544(2)
C(9) C(11) 1.533(2)
C(10) C(21) 1.546(2)
C(11) C(12) 1.528(3)
C(12) C(13) 1.526(3)
C(13) C(14) 1.535(2)
C(13) C(17) 1.544(2)
C(13) C(20) 1.537(3)
C(14) C(15) 1.537(2)
C(15) C(16) 1.546(3)
C(16) C(17) 1.554(3)
C(17) C(18) 1.527(3)
C(18) C(19) 1.501(3)
C(18) O(1) 1.430(3)
N(1) O(2) 1.379(3)
N(2) O(2) 1.407(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 13873176