#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101067.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_8101067
loop_
_publ_author_name
'Lentz, D'
'Nandanan, E.'
'Reissig, H.-U.'
_publ_section_title
;
Crystal structure of methyl 6S*,8S*-9-butyl-8-hydroxy-8-isopropyl-
5,6,7,8-tetrahydrobenzocyclooctene-6-carboxylate, C₂₁H₃₀O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              525
_journal_page_last               526
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C21 H30 O3'
_chemical_formula_sum            'C21 H30 O3'
_chemical_formula_weight         330.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8392(7)
_cell_length_b                   23.0450(19)
_cell_length_c                   10.1682(8)
_cell_measurement_temperature    223(2)
_cell_volume                     1874.5(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.171
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.07057(11) 0.17997(5) 0.76330(12) 0.0375(2) Uani 1 4 d . . .
H1 H -0.1083 0.1426 0.7712 0.045 Uiso 1 4 calc R . .
C2 C -0.13427(11) 0.22746(5) 0.80656(12) 0.0422(2) Uani 1 4 d . . .
H2 H -0.2112 0.2221 0.8469 0.051 Uiso 1 4 calc R . .
C3 C -0.08413(12) 0.28283(5) 0.79007(11) 0.0404(2) Uani 1 4 d . . .
H3 H -0.1286 0.3153 0.8174 0.049 Uiso 1 4 calc R . .
C4 C 0.03206(11) 0.29029(4) 0.73309(10) 0.03310(18) Uani 1 4 d . . .
H4 H 0.0644 0.3280 0.7210 0.040 Uiso 1 4 calc R . .
C5 C 0.23417(10) 0.25170(4) 0.63949(9) 0.02622(15) Uani 1 4 d . . .
H5A H 0.2236 0.2909 0.5992 0.031 Uiso 1 4 calc R . .
H5B H 0.2161 0.2240 0.5610 0.031 Uiso 1 4 calc R . .
C6 C 0.41391(9) 0.24360(3) 0.76099(8) 0.02309(14) Uani 1 4 d . . .
H6 H 0.4911 0.2388 0.7142 0.028 Uiso 1 4 calc R . .
C7 C 0.43419(10) 0.19101(3) 0.85925(9) 0.02418(14) Uani 1 4 d . . .
H7A H 0.3481 0.1933 0.8958 0.029 Uiso 1 4 calc R . .
H7B H 0.5429 0.1942 0.9433 0.029 Uiso 1 4 calc R . .
C8 C 0.42330(10) 0.13078(3) 0.79142(9) 0.02486(15) Uani 1 4 d . . .
C9 C 0.25111(11) 0.11133(3) 0.67924(9) 0.02808(16) Uani 1 4 d . . .
C10 C 0.10170(11) 0.13415(4) 0.65429(11) 0.03205(18) Uani 1 4 d . . .
H10 H 0.0113 0.1122 0.5891 0.038 Uiso 1 4 calc R . .
C11 C 0.46595(9) 0.29718(3) 0.85552(9) 0.02418(14) Uani 1 4 d . . .
C12 C 0.59957(15) 0.38806(4) 0.89090(12) 0.0419(2) Uani 1 4 d . . .
H12A H 0.5034 0.4102 0.8847 0.063 Uiso 1 4 calc R . .
H12B H 0.6640 0.4110 0.8529 0.063 Uiso 1 4 calc R . .
H12C H 0.6689 0.3783 0.9916 0.063 Uiso 1 4 calc R . .
C13 C 0.48377(12) 0.08389(4) 0.91393(10) 0.03177(17) Uani 1 4 d . . .
H13 H 0.4792 0.0461 0.8660 0.038 Uiso 1 4 calc R . .
C14 C 0.36892(16) 0.07876(5) 0.99075(12) 0.0434(2) Uani 1 4 d . . .
H14A H 0.4054 0.0467 1.0589 0.065 Uiso 1 4 calc R . .
H14B H 0.2552 0.0719 0.9194 0.065 Uiso 1 4 calc R . .
H14C H 0.3732 0.1145 1.0428 0.065 Uiso 1 4 calc R . .
C15 C 0.66481(14) 0.09249(5) 1.02455(12) 0.0442(2) Uani 1 4 d . . .
H15A H 0.6709 0.1248 1.0878 0.066 Uiso 1 4 calc R . .
H15B H 0.7339 0.1006 0.9739 0.066 Uiso 1 4 calc R . .
H15C H 0.7045 0.0575 1.0822 0.066 Uiso 1 4 calc R . .
C16 C 0.25204(13) 0.05552(4) 0.59812(10) 0.03509(19) Uani 1 4 d . . .
H16A H 0.3677 0.0420 0.6323 0.042 Uiso 1 4 calc R . .
H16B H 0.1896 0.0256 0.6229 0.042 Uiso 1 4 calc R . .
C17 C 0.17730(12) 0.06176(4) 0.43388(10) 0.03439(18) Uani 1 4 d . . .
H17A H 0.2310 0.0944 0.4089 0.041 Uiso 1 4 calc R . .
H17B H 0.0580 0.0706 0.3979 0.041 Uiso 1 4 calc R . .
C18 C 0.19815(14) 0.00735(4) 0.35827(11) 0.0401(2) Uani 1 4 d . . .
H18A H 0.3176 -0.0013 0.3940 0.048 Uiso 1 4 calc R . .
H18B H 0.1455 -0.0254 0.3844 0.048 Uiso 1 4 calc R . .
C19 C 0.1231(2) 0.01258(7) 0.19457(14) 0.0642(4) Uani 1 4 d . . .
H19A H 0.0035 0.0187 0.1576 0.096 Uiso 1 4 calc R . .
H19B H 0.1441 -0.0228 0.1534 0.096 Uiso 1 4 calc R . .
H19C H 0.1735 0.0452 0.1676 0.096 Uiso 1 4 calc R . .
C4A C 0.10199(10) 0.24290(4) 0.69333(9) 0.02607(15) Uani 1 4 d . . .
C10A C 0.04927(10) 0.18668(4) 0.70792(10) 0.02870(16) Uani 1 4 d . . .
O1 O 0.54124(8) 0.12737(3) 0.72829(7) 0.03238(14) Uani 1 4 d . . .
H1O H 0.5069 0.1470 0.6527 0.049 Uiso 1 4 calc R . .
O2 O 0.54372(9) 0.33557(3) 0.80700(8) 0.03599(16) Uani 1 4 d . . .
O3 O 0.44126(11) 0.30576(3) 0.96159(8) 0.04056(18) Uani 1 4 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
C1 C2 1.3852(15) . ?
C1 C10A 1.4038(12) . ?
C2 C3 1.3841(17) . ?
C3 C4 1.3879(14) . ?
C4 C4A 1.3968(12) . ?
C5 C4A 1.5000(11) . ?
C5 C6 1.5541(11) . ?
C6 C11 1.5113(11) . ?
C6 C7 1.5319(11) . ?
C7 C8 1.5347(11) . ?
C8 O1 1.4403(10) . ?
C8 C9 1.5301(12) . ?
C8 C13 1.5615(12) . ?
C9 C10 1.3417(12) . ?
C9 C16 1.5297(12) . ?
C10 C10A 1.4806(12) . ?
C11 O3 1.2043(10) . ?
C11 O2 1.3369(10) . ?
C12 O2 1.4409(11) . ?
C13 C14 1.5263(15) . ?
C13 C15 1.5277(14) . ?
C16 C17 1.5190(13) . ?
C17 C18 1.5223(13) . ?
C18 C19 1.5118(17) . ?
C4A C10A 1.4060(12) . ?
