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#$Date: 2014-02-06 10:55:10 +0000 (Thu, 06 Feb 2014) $
#$Revision: 100679 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101081.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_8101081
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,
C~18~H~14~O~2~
;
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C15 H12 O3 '
_chemical_formula_structural     'C15 H12 O3 '
_chemical_formula_sum            'C15 H12 O3'
_chemical_formula_weight         240.26
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.62(3)
_cell_angle_beta                 100.70(3)
_cell_angle_gamma                107.23(3)
_cell_formula_units_Z            2
_cell_length_a                   8.768(4)
_cell_length_b                   8.984(3)
_cell_length_c                   8.035(3)
_cell_measurement_temperature    173
_cell_volume                     577.2(5)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.382
_[local]_cod_chemical_formula_sum_orig 'C15 H12 O3 '
_cod_database_code               8101081
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -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 0.4408(3) 0.1596(3) -0.4172(3) 0.0468(7) Uani 1 2 d . . .
H1 H 0.5228 0.1429 -0.4797 0.063(4) Uiso 1 2 d . . .
O1A O 0.3435(3) -0.0992(3) -0.4167(3) 0.0435(6) Uani 1 2 d . . .
O3' O -0.0282(3) -0.1374(3) -0.3315(3) 0.0391(6) Uani 1 2 d . . .
C1' C 0.1442(4) -0.0958(4) -0.0671(4) 0.0335(7) Uani 1 2 d . . .
C1 C 0.3442(4) 0.0405(4) -0.3782(4) 0.0326(7) Uani 1 2 d . . .
C1A' C 0.2940(4) -0.0247(4) 0.0820(5) 0.0442(9) Uani 1 2 d . . .
H1A' H 0.3351 -0.1096 0.1114 0.075(4) Uiso 1 2 calc R . .
H1B' H 0.2655 0.0275 0.1832 0.075(4) Uiso 1 2 calc R . .
H1C' H 0.3795 0.0548 0.0491 0.075(4) Uiso 1 2 calc R . .
C2 C 0.2270(4) 0.0830(4) -0.2798(5) 0.0395(8) Uani 1 2 d . . .
H2A H 0.2920 0.1727 -0.1777 0.063(4) Uiso 1 2 calc R . .
H2B H 0.1535 0.1228 -0.3560 0.063(4) Uiso 1 2 calc R . .
C2' C 0.1230(4) -0.0472(4) -0.2174(4) 0.0355(7) Uani 1 2 d . . .
C3A' C -0.1052(4) -0.2467(4) -0.2470(4) 0.0350(7) Uani 1 2 d . . .
C4' C -0.2635(4) -0.3598(4) -0.3162(4) 0.0414(8) Uani 1 2 d . . .
H4' H -0.3257 -0.3697 -0.4302 0.050(3) Uiso 1 2 calc R . .
C5A' C -0.2304(4) -0.4406(4) -0.0399(4) 0.0353(7) Uani 1 2 d . . .
C5' C -0.3237(4) -0.4549(4) -0.2119(5) 0.0409(8) Uani 1 2 d . . .
H5' H -0.4309 -0.5330 -0.2541 0.050(3) Uiso 1 2 calc R . .
C6' C -0.2957(5) -0.5391(4) 0.0676(5) 0.0448(9) Uani 1 2 d . . .
H6' H -0.4037 -0.6157 0.0255 0.050(3) Uiso 1 2 calc R . .
C7' C -0.2064(5) -0.5258(5) 0.2307(5) 0.0504(10) Uani 1 2 d . . .
H7' H -0.2528 -0.5932 0.3008 0.050(3) Uiso 1 2 calc R . .
C8' C -0.0468(5) -0.4140(4) 0.2960(5) 0.0449(9) Uani 1 2 d . . .
H8' H 0.0141 -0.4062 0.4099 0.050(3) Uiso 1 2 calc R . .
C9' C 0.0219(4) -0.3159(4) 0.1971(4) 0.0387(8) Uani 1 2 d . . .
H9' H 0.1304 -0.2408 0.2426 0.050(3) Uiso 1 2 calc R . .
C9B' C -0.0057(4) -0.2262(4) -0.0831(4) 0.0298(7) Uani 1 2 d . . .
C9A' C -0.0680(4) -0.3255(4) 0.0264(4) 0.0331(7) Uani 1 2 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0537(15) 0.0432(14) 0.0585(16) 0.0197(12) 0.0330(13) 0.0225(12)
O1A 0.0478(14) 0.0385(13) 0.0522(15) 0.0103(11) 0.0251(12) 0.0190(11)
O3' 0.0451(14) 0.0463(14) 0.0353(12) 0.0168(10) 0.0173(11) 0.0208(11)
C1' 0.0381(17) 0.0387(17) 0.0341(16) 0.0091(13) 0.0181(14) 0.0221(14)
C1 0.0362(17) 0.0379(17) 0.0302(15) 0.0124(13) 0.0114(14) 0.0177(14)
C1A' 0.041(2) 0.049(2) 0.045(2) 0.0109(16) 0.0121(17) 0.0177(17)
C2 0.0446(19) 0.0398(18) 0.0444(19) 0.0147(15) 0.0226(16) 0.0198(15)
C2' 0.0400(18) 0.0388(17) 0.0376(17) 0.0108(14) 0.0186(15) 0.0211(15)
C3A' 0.0414(19) 0.0422(18) 0.0337(16) 0.0122(14) 0.0179(15) 0.0251(15)
C4' 0.0392(18) 0.051(2) 0.0350(17) 0.0083(15) 0.0070(15) 0.0191(16)
C5A' 0.0363(18) 0.0360(17) 0.0400(17) 0.0069(14) 0.0169(15) 0.0181(14)
C5' 0.0344(18) 0.0392(18) 0.0451(19) 0.0030(15) 0.0069(15) 0.0126(15)
C6' 0.051(2) 0.0375(19) 0.058(2) 0.0150(17) 0.0301(19) 0.0201(17)
C7' 0.072(3) 0.055(2) 0.052(2) 0.0308(18) 0.039(2) 0.038(2)
C8' 0.063(3) 0.055(2) 0.0381(19) 0.0217(16) 0.0251(18) 0.037(2)
C9' 0.046(2) 0.0466(19) 0.0357(17) 0.0131(15) 0.0148(16) 0.0289(17)
C9B' 0.0324(16) 0.0349(16) 0.0303(15) 0.0074(12) 0.0143(13) 0.0192(13)
C9A' 0.0442(19) 0.0378(17) 0.0320(16) 0.0121(13) 0.0190(15) 0.0273(15)
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 1.279(4) . ?
O1A C1 1.239(4) . ?
O3' C3A' 1.372(4) . ?
O3' C2' 1.385(4) . ?
C1' C2' 1.350(4) . ?
C1' C9B' 1.447(5) . ?
C1' C1A' 1.494(5) . ?
C1 C2 1.504(4) . ?
C2 C2' 1.478(5) . ?
C3A' C9B' 1.388(4) . ?
C3A' C4' 1.399(5) . ?
C4' C5' 1.359(5) . ?
C5A' C6' 1.413(5) . ?
C5A' C9A' 1.429(5) . ?
C5A' C5' 1.433(5) . ?
C6' C7' 1.363(5) . ?
C7' C8' 1.400(6) . ?
C8' C9' 1.367(5) . ?
C9' C9A' 1.425(5) . ?
C9B' C9A' 1.421(4) . ?