#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101080.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_8101080
loop_
_publ_author_name
'Jevric, M.'
'Taylor, D. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 2-(2-hydroxy-1-naphthyl)-1-phenyl-1-ethanone, 
C₁₈H₁₄O₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              541
_journal_page_last               542
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C18 H14 O2 '
_chemical_formula_structural     'C18 H14 O2 '
_chemical_formula_sum            'C18 H14 O2'
_chemical_formula_weight         262.31
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.78(2)
_cell_length_b                   12.58(1)
_cell_length_c                   9.694(5)
_cell_measurement_temperature    173
_cell_volume                     2655(3)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.312
_cod_original_formula_sum        'C18 H14 O2 '
_cod_database_code               8101080
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2+x,1/2-y,  -z'
'  -x,1/2+y,1/2-z'
'1/2-x,  -y,1/2+z'
'  -x,  -y,  -z'
'1/2-x,1/2+y,  +z'
'  +x,1/2-y,1/2+z'
'1/2+x,  +y,1/2-z'
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
O1 O 0.37874(7) -0.09542(13) 0.31604(16) 0.0402(4) Uani 1 8 d . . .
O2' O 0.39967(7) -0.22173(13) -0.03554(17) 0.0419(4) Uani 1 8 d . . .
H2' H 0.4023 -0.2831 -0.0944 0.052(2) Uiso 1 8 d . . .
C1' C 0.46505(9) -0.11671(16) 0.1010(2) 0.0266(4) Uani 1 8 d . . .
C1 C 0.37173(9) -0.03506(17) 0.2181(2) 0.0261(4) Uani 1 8 d . . .
C2 C 0.41673(9) -0.03137(16) 0.1001(2) 0.0278(5) Uani 1 8 d . . .
H2A H 0.3935 -0.0365 0.0126 0.052(2) Uiso 1 8 calc R . .
H2B H 0.4375 0.0387 0.1012 0.052(2) Uiso 1 8 calc R . .
C2' C 0.45517(9) -0.20882(17) 0.0283(2) 0.0293(5) Uani 1 8 d . . .
C3' C 0.50037(10) -0.28865(18) 0.0184(2) 0.0329(5) Uani 1 8 d . . .
H3' H 0.4926 -0.3510 -0.0340 0.0417(18) Uiso 1 8 calc R . .
C4' C 0.55500(9) -0.27637(17) 0.0839(2) 0.0319(5) Uani 1 8 d . . .
H4' H 0.5853 -0.3303 0.0761 0.0417(18) Uiso 1 8 calc R . .
C4A' C 0.56756(9) -0.18485(17) 0.1633(2) 0.0283(5) Uani 1 8 d . . .
C5' C 0.62447(10) -0.17033(19) 0.2309(2) 0.0345(5) Uani 1 8 d . . .
H5' H 0.6550 -0.2240 0.2244 0.0417(18) Uiso 1 8 calc R . .
C6' C 0.63622(10) -0.0806(2) 0.3054(2) 0.0403(6) Uani 1 8 d . . .
H6' H 0.6748 -0.0721 0.3498 0.0417(18) Uiso 1 8 calc R . .
C7' C 0.59159(11) -0.0013(2) 0.3167(2) 0.0395(6) Uani 1 8 d . . .
H7' H 0.5999 0.0606 0.3698 0.0417(18) Uiso 1 8 calc R . .
C8A' C 0.52201(9) -0.10364(16) 0.1724(2) 0.0259(4) Uani 1 8 d . . .
C8' C 0.53605(10) -0.01167(18) 0.2521(2) 0.0325(5) Uani 1 8 d . . .
H8' H 0.5064 0.0433 0.2605 0.0417(18) Uiso 1 8 calc R . .
C11 C 0.31831(8) 0.03879(16) 0.2149(2) 0.0255(4) Uani 1 8 d . . .
C12 C 0.30362(10) 0.09886(17) 0.0984(2) 0.0332(5) Uani 1 8 d . . .
H12 H 0.3282 0.0936 0.0176 0.0417(18) Uiso 1 8 calc R . .
C13 C 0.25299(11) 0.1664(2) 0.1006(3) 0.0415(6) Uani 1 8 d . . .
H13 H 0.2431 0.2073 0.0212 0.0417(18) Uiso 1 8 calc R . .
C14 C 0.21731(10) 0.17437(19) 0.2168(3) 0.0401(6) Uani 1 8 d . . .
H14 H 0.1826 0.2200 0.2174 0.0417(18) Uiso 1 8 calc R . .
C15 C 0.23191(10) 0.11580(19) 0.3335(3) 0.0389(6) Uani 1 8 d . . .
H15 H 0.2075 0.1224 0.4143 0.0417(18) Uiso 1 8 calc R . .
C16 C 0.28175(9) 0.04790(18) 0.3327(2) 0.0319(5) Uani 1 8 d . . .
H16 H 0.2912 0.0073 0.4126 0.0417(18) Uiso 1 8 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 C1 1.225(2) . ?
O2' C2' 1.367(3) . ?
C1' C2' 1.373(3) . ?
C1' C8A' 1.430(3) . ?
C1' C2 1.503(3) . ?
C1 C11 1.489(3) . ?
C1 C2 1.507(3) . ?
C2' C3' 1.409(3) . ?
C3' C4' 1.357(3) . ?
C4' C4A' 1.412(3) . ?
C4A' C5' 1.414(3) . ?
C4A' C8A' 1.426(3) . ?
C5' C6' 1.364(3) . ?
C6' C7' 1.397(3) . ?
C7' C8' 1.368(3) . ?
C8A' C8' 1.424(3) . ?
C11 C12 1.396(3) . ?
C11 C16 1.397(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.372(4) . ?
C14 C15 1.386(4) . ?
C15 C16 1.381(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4416629
