#------------------------------------------------------------------------------
#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/00/8100026.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_8100026
loop_
_publ_author_name
'Hölemann, A.'
'Brüdgam, I.'
'Hartl, H.'
'Reißig, H.-U.'
_publ_section_title
;
Crystal structure of cis-(5 E)-phenylmethylidene-decahydro-4a H-benzo
[a]-cyclohepten-4a-ol, C₁₈H₂₄O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              59
_journal_page_last               60
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C18 H24 O'
_chemical_formula_weight         256.37
_chemical_melting_point          337.5(5)
_chemical_name_common
cis-(5E)-phenylmethylidenedecahydro-4aH-benzo[a]cyclohepten-4a-ol
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.885(2)
_cell_length_b                   13.885(2)
_cell_length_c                   14.833(3)
_cell_measurement_temperature    446(2)
_cell_volume                     2859.8(9)
_diffrn_ambient_temperature      446(2)
_exptl_crystal_density_diffrn    1.191
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '337-338' was changed to '337.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               8100026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.28510(6) 0.38684(6) 0.23183(5) 0.02621(18) Uani 1 8 g d . . .
C1 C 0.25183(8) 0.59061(9) 0.25121(8) 0.0305(2) Uani 1 8 g d . . .
C2 C 0.34899(9) 0.62302(9) 0.28788(10) 0.0360(3) Uani 1 8 g d . . .
C3 C 0.41735(9) 0.53760(10) 0.29464(9) 0.0339(3) Uani 1 8 g d . . .
C4 C 0.42711(8) 0.48465(8) 0.20474(8) 0.0263(2) Uani 1 8 g d . . .
C4A C 0.32965(7) 0.45160(7) 0.16734(7) 0.0211(2) Uani 1 8 g d . . .
C5 C 0.33590(7) 0.39775(7) 0.07733(7) 0.0228(2) Uani 1 8 g d . . .
C6 C 0.24257(8) 0.39180(9) 0.02549(8) 0.0316(2) Uani 1 8 g d . . .
C7 C 0.22047(10) 0.48539(11) -0.02862(9) 0.0406(3) Uani 1 8 g d . . .
C8 C 0.29156(10) 0.56673(10) -0.01066(9) 0.0390(3) Uani 1 8 g d . . .
C9 C 0.28430(9) 0.60889(9) 0.08446(9) 0.0330(3) Uani 1 8 g d . . .
C9A C 0.26004(7) 0.53788(7) 0.16055(7) 0.0240(2) Uani 1 8 g d . . .
C10 C 0.41828(8) 0.35712(8) 0.04950(7) 0.0248(2) Uani 1 8 g d . . .
C11 C 0.43594(7) 0.30052(8) -0.03312(7) 0.0246(2) Uani 1 8 g d . . .
C12 C 0.39693(9) 0.32354(9) -0.11720(8) 0.0308(2) Uani 1 8 g d . . .
C13 C 0.41693(10) 0.26844(9) -0.19287(8) 0.0344(3) Uani 1 8 g d . . .
C14 C 0.47641(9) 0.18877(9) -0.18613(8) 0.0334(3) Uani 1 8 g d . . .
C15 C 0.51623(9) 0.16508(9) -0.10391(9) 0.0331(3) Uani 1 8 g d . . .
C16 C 0.49724(8) 0.22079(9) -0.02847(8) 0.0293(2) Uani 1 8 g d . . .
H1 H 0.3250(14) 0.3382(14) 0.2432(11) 0.052(5) Uiso 1 8 g d . . .
H11 H 0.2201(11) 0.5472(11) 0.2966(10) 0.036(4) Uiso 1 8 g d . . .
H11A H 0.2087(11) 0.6461(12) 0.2427(10) 0.037(4) Uiso 1 8 g d . . .
H21 H 0.3399(12) 0.6534(12) 0.3485(11) 0.049(4) Uiso 1 8 g d . . .
H22 H 0.3772(12) 0.6719(12) 0.2483(10) 0.038(4) Uiso 1 8 g d . . .
H31 H 0.3924(11) 0.4911(12) 0.3416(10) 0.041(4) Uiso 1 8 g d . . .
H32 H 0.4809(12) 0.5584(12) 0.3166(11) 0.046(4) Uiso 1 8 g d . . .
H41 H 0.4698(11) 0.4276(11) 0.2134(10) 0.038(4) Uiso 1 8 g d . . .
H42 H 0.4571(11) 0.5273(11) 0.1601(10) 0.036(4) Uiso 1 8 g d . . .
H61 H 0.1909(11) 0.3782(11) 0.0700(10) 0.035(4) Uiso 1 8 g d . . .
H62 H 0.2439(11) 0.3362(11) -0.0165(10) 0.035(4) Uiso 1 8 g d . . .
H71 H 0.1541(13) 0.5085(12) -0.0115(11) 0.046(4) Uiso 1 8 g d . . .
H72 H 0.2234(12) 0.4688(12) -0.0943(12) 0.050(5) Uiso 1 8 g d . . .
H81 H 0.3589(12) 0.5402(12) -0.0217(10) 0.041(4) Uiso 1 8 g d . . .
H82 H 0.2793(12) 0.6201(12) -0.0543(11) 0.048(4) Uiso 1 8 g d . . .
H91 H 0.3471(12) 0.6429(12) 0.0977(11) 0.047(4) Uiso 1 8 g d . . .
H92 H 0.2333(12) 0.6581(12) 0.0843(11) 0.044(4) Uiso 1 8 g d . . .
H9A H 0.1953(10) 0.5100(10) 0.1478(9) 0.028(3) Uiso 1 8 g d . . .
H10 H 0.4748(11) 0.3607(10) 0.0897(10) 0.036(4) Uiso 1 8 g d . . .
H12 H 0.3574(12) 0.3805(12) -0.1222(11) 0.047(4) Uiso 1 8 g d . . .
H13 H 0.3898(12) 0.2873(12) -0.2526(11) 0.042(4) Uiso 1 8 g d . . .
H14 H 0.4899(12) 0.1504(12) -0.2391(10) 0.042(4) Uiso 1 8 g d . . .
H15 H 0.5593(12) 0.1094(12) -0.0993(10) 0.043(4) Uiso 1 8 g d . . .
H16 H 0.5255(11) 0.2062(11) 0.0287(10) 0.036(4) Uiso 1 8 g d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4A 1.4512(12) . ?
O1 H1 0.89(2) . ?
C1 C2 1.5226(17) . ?
C1 C9A 1.5354(16) . ?
C1 H11 1.005(15) . ?
C1 H11A 0.984(16) . ?
C2 C3 1.5225(18) . ?
C2 H21 1.001(17) . ?
C2 H22 0.979(16) . ?
C3 C4 1.5287(16) . ?
C3 H31 1.010(16) . ?
C3 H32 0.984(17) . ?
C4 C4A 1.5328(14) . ?
C4 H41 0.999(16) . ?
C4 H42 0.981(15) . ?
C4A C5 1.5327(15) . ?
C4A C9A 1.5427(14) . ?
C5 C10 1.3405(15) . ?
C5 C6 1.5092(15) . ?
C6 C7 1.558(2) . ?
C6 H61 0.993(15) . ?
C6 H62 0.992(15) . ?
C7 C8 1.523(2) . ?
C7 H71 1.009(17) . ?
C7 H72 1.001(18) . ?
C8 C9 1.531(2) . ?
C8 H81 1.019(16) . ?
C8 H82 0.998(17) . ?
C9 C9A 1.5361(16) . ?
C9 H91 1.011(17) . ?
C9 H92 0.985(17) . ?
C9A H9A 0.996(14) . ?
C10 C11 1.4763(15) . ?
C10 H10 0.987(15) . ?
C11 C12 1.3968(16) . ?
C11 C16 1.3981(16) . ?
C12 C13 1.3864(16) . ?
C12 H12 0.965(18) . ?
C13 C14 1.3842(18) . ?
C13 H13 0.998(16) . ?
C14 C15 1.3788(18) . ?
C14 H14 0.967(16) . ?
C15 C16 1.3857(17) . ?
C15 H15 0.980(16) . ?
C16 H16 0.956(15) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12153444
