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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000296.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_2000296
loop_
_publ_author_name
'Lynch, V. M.'
'Yaser, H. K.'
'Whitesell, J. K.'
'Davis, B. E.'
_publ_section_title
;The structure at 198 K of
 (1<i>R</i>,5<i>R</i>,15<i>R</i>,16<i>R</i>)-5-isopropenyl-2-methyl-1-[<i>N</i>-(<i>trans</i>-2-phenylcyclohexyloxycarbonyl)amino]-2-cyclohexene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1566
_journal_page_last               1568
_journal_paper_doi               10.1107/S0108270191000306
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C23 H31 N O2'
_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                   8.813(2)
_cell_length_b                   9.043(2)
_cell_length_c                   25.643(5)
_cell_volume                     2043.6(8)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .06734
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_F_000             768
_cod_data_source_file            st0488.cif
_cod_data_source_block           st0488a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C23 H31 N1 O2'
_cod_database_code               2000296
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
C1 .2984(6) .1895(6) -.0735(2) .036(2)
C2 .3407(5) .3262(5) -.1039(2) .0341(14)
C3 .3902(5) .3160(5) -.1528(2) .0376(15)
C4 .4207(6) .1734(5) -.1797(2) .043(2)
C5 .4447(5) .0463(5) -.14197(15) .0341(14)
C6 .3098(6) .0458(6) -.1040(2) .039(2)
C7 .3207(6) .4708(6) -.0769(2) .045(2)
C8 .4731(6) -.0966(6) -.1705(2) .042(2)
C9 .6288(8) -.1081(8) -.1946(2) .056(2)
C10 .3709(9) -.2017(7) -.1751(2) .057(2)
N11 .3831(4) .1821(5) -.02413(13) .0373(12)
C12 .3128(5) .1751(5) .0213(2) .0320(13)
O13 .1773(3) .1725(4) .02821(12) .0466(11)
O14 .4165(3) .1684(3) .06123(10) .0361(9)
C15 .3603(5) .1461(5) .11346(15) .0336(14)
C16 .4127(5) -.0049(5) .13287(15) .0365(15)
C17 .3706(6) -.0238(6) .1902(2) .040(2)
C18 .4351(7) .0995(6) .2244(2) .047(2)
C19 .3804(6) .2486(5) .2042(2) .046(2)
C20 .4229(6) .2706(6) .1478(2) .041(2)
C21 .3559(5) -.1328(5) .1002(2) .0370(15)
C22 .2022(6) -.1464(6) .0874(2) .044(2)
C23 .1498(7) -.2696(7) .0616(2) .056(2)
C24 .2469(8) -.3798(7) .0479(2) .068(2)
C25 .4003(8) -.3699(7) .0596(2) .067(2)
C26 .4537(7) -.2453(6) .0850(2) .050(2)
H1 .221(4) .209(4) -.0690(14) .009(11)
H3 .414(4) .414(4) -.1703(13) .015(9)
H4A .5101 .1842 -.2008 .15(3)
H4B .3374 .1510 -.2025 .11(3)
H5 .538(5) .068(5) -.112(2) .045(13)
H6A .235(7) .039(7) -.127(2) .09(2)
H6B .332(4) -.047(4) -.0812(14) .024(10)
H7A .3514 .5492 -.0998 .06(2)
H7B .2161 .4840 -.0674 .06(2)
H7C .3824 .4725 -.0460 .08(2)
H9A .640(9) -.195(9) -.205(3) .12(3)
H9B .719(5) -.086(5) -.165(2) .051(14)
H9C .650(6) -.032(7) -.229(2) .09(2)
H10A .265(6) -.192(5) -.161(2) .040(13)
H10B .385(7) -.289(7) -.184(2) .08(2)
H11 .474(6) .208(5) -.019(2) .046(15)
H15 .235(4) .145(4) .1075(14) .028(10)
H16 .5214 -.0059 .13082 .06(2)
H17A .412(5) -.125(5) .197(2) .039(13)
H17B .261(5) -.022(4) .1870(14) .024(10)
H18A .406(5) .089(5) .259(2) .036(12)
H18B .548(6) .106(5) .233(2) .06(2)
H19A .4256 .3259 .2246 .054(15)
H19B .2723 .2555 .2081 .09(2)
H20A .373(6) .371(6) .147(2) .06(2)
H20B .535(5) .267(5) .153(2) .041(13)
H22 .129(5) -.063(5) .093(2) .034(12)
H23 .038(7) -.274(7) .065(2) .08(2)
H24 .2089 -.4657 .0302 .11(2)
H25 .4689 -.4480 .0501 .082
H26 .565(6) -.225(5) .091(2) .047(14)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 125555