#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101081.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-(1-methylnaphtho[2,1-b]furan-2-yl)acetic acid, 
C₁₅H₁₂O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              543
_journal_page_last               544
_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
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_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
_cod_original_formula_sum        '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_
_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) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4416632
