#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100221.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_8100221
loop_
_publ_author_name
'Peters, K.'
'Peters, E.-M.'
'Rebien, F.'
'Maurer, M.'
'Linker, T.'
_publ_section_title
;
Crystal structure of (3aS,4S,9R,9aS)-4-hydroxy-9-phenyl-3a,4,9,9a-
tetrahydro-3H-naphtho[2,3-c]furan-1-one, C₁₈H₁₆O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              481
_journal_page_last               482
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.69(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2840(10)
_cell_length_b                   9.5240(10)
_cell_length_c                   17.7290(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1395.9(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.334
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100221
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.05218(17) 0.63483(15) 0.67484(8) 0.0622(4) Uani 1 4 e d . . .
C2 C -0.0220(2) 0.6504(2) 0.73963(12) 0.0546(5) Uani 1 4 e d . . .
O2 O -0.0120(2) 0.75987(16) 0.77284(10) 0.0835(5) Uani 1 4 e d . . .
C3 C -0.10941(19) 0.51768(16) 0.76027(9) 0.0403(4) Uani 1 4 e d . . .
H3 H -0.2245 0.5290 0.7450 0.080 Uiso 1 4 e calc R . .
C4 C -0.09314(18) 0.48846(16) 0.84672(9) 0.0393(3) Uani 1 4 e d . . .
H4 H 0.0121 0.5262 0.8652 0.080 Uiso 1 4 e calc R . .
C5 C -0.08716(18) 0.33019(17) 0.86234(9) 0.0403(4) Uani 1 4 e d . . .
C6 C 0.00812(19) 0.24647(17) 0.81735(10) 0.0417(4) Uani 1 4 e d . . .
C7 C 0.0875(2) 0.31623(18) 0.75320(10) 0.0454(4) Uani 1 4 e d . . .
H7A H 0.1297 0.2447 0.7199 0.080 Uiso 1 4 e calc R . .
O7 O 0.21668(16) 0.40827(14) 0.78024(8) 0.0536(3) Uani 1 4 e d . . .
H7 H 0.300(4) 0.362(3) 0.7846(16) 0.089(9) Uiso 1 4 e d . . .
C8 C -0.0386(2) 0.40577(18) 0.70890(9) 0.0438(4) Uani 1 4 e d . . .
H8 H -0.1257 0.3456 0.6873 0.080 Uiso 1 4 e calc R . .
C9 C 0.0314(3) 0.4934(2) 0.64609(11) 0.0569(5) Uani 1 4 e d . . .
H9A H 0.1345 0.4551 0.6331 0.080 Uiso 1 4 e calc R . .
H9B H -0.0419 0.4930 0.6012 0.080 Uiso 1 4 e calc R . .
C10 C -0.1629(2) 0.2677(2) 0.92144(10) 0.0490(4) Uani 1 4 e d . . .
H10 H -0.2257 0.3219 0.9519 0.080 Uiso 1 4 e calc R . .
C11 C -0.1453(2) 0.1241(2) 0.93549(11) 0.0568(5) Uani 1 4 e d . . .
H11 H -0.1956 0.0836 0.9755 0.080 Uiso 1 4 e calc R . .
C12 C -0.0536(2) 0.0415(2) 0.89022(12) 0.0564(5) Uani 1 4 e d . . .
H12 H -0.0435 -0.0543 0.8993 0.080 Uiso 1 4 e calc R . .
C13 C 0.0231(2) 0.10298(18) 0.83119(11) 0.0500(4) Uani 1 4 e d . . .
H13 H 0.0849 0.0480 0.8007 0.080 Uiso 1 4 e calc R . .
C14 C -0.2194(2) 0.56482(17) 0.88980(9) 0.0421(4) Uani 1 4 e d . . .
C15 C -0.3845(2) 0.54203(19) 0.87489(10) 0.0481(4) Uani 1 4 e d . . .
H15 H -0.4201 0.4812 0.8363 0.080 Uiso 1 4 e calc R . .
C16 C -0.4962(3) 0.6097(2) 0.91742(12) 0.0598(5) Uani 1 4 e d . . .
H16 H -0.6062 0.5936 0.9074 0.080 Uiso 1 4 e calc R . .
C17 C -0.4440(3) 0.7008(2) 0.97454(13) 0.0697(6) Uani 1 4 e d . . .
H17 H -0.5192 0.7465 1.0027 0.080 Uiso 1 4 e calc R . .
C18 C -0.2816(3) 0.7243(2) 0.98993(13) 0.0702(6) Uani 1 4 e d . . .
H18 H -0.2467 0.7852 1.0286 0.080 Uiso 1 4 e calc R . .
C19 C -0.1699(3) 0.6569(2) 0.94745(11) 0.0557(5) Uani 1 4 e d . . .
H19 H -0.0601 0.6737 0.9578 0.080 Uiso 1 4 e calc R . .
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 C2 1.345(2) . ?
O1 C9 1.446(3) . ?
C2 O2 1.198(2) . ?
C2 C3 1.513(2) . ?
C3 C8 1.542(2) . ?
C3 C4 1.555(2) . ?
C3 H3 0.9800 . ?
C4 C14 1.519(2) . ?
C4 C5 1.533(2) . ?
C4 H4 0.9800 . ?
C5 C10 1.389(2) . ?
C5 C6 1.406(2) . ?
C6 C13 1.393(2) . ?
C6 C7 1.505(2) . ?
C7 O7 1.441(2) . ?
C7 C8 1.526(2) . ?
C7 H7A 0.9800 . ?
O7 H7 0.82(3) . ?
C8 C9 1.535(2) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.389(3) . ?
C14 C15 1.393(2) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
