#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200475.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_2200475
loop_
_publ_author_name
'Parvez, Masood'
'Hunt, Ian R.'
'Keay, Brian A.'
_publ_section_title
;
2-(1-Naphthyl)cyclohexyl 3-furancarboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o800
_journal_page_last               o801
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C21 H20 O3'
_chemical_formula_moiety         'C21 H20 O3'
_chemical_formula_sum            'C21 H20 O3'
_chemical_formula_weight         320.37
_chemical_name_common            'cyclohexyl furan carboxylate derivative'
_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                 100.030(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1991(11)
_cell_length_b                   7.3840(5)
_cell_length_c                   25.694(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1718.6(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.238
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200475
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .7451(4) .0633(5) .06785(14) .0566(11) Uani d . 1 . . O
O2 .9436(5) .2165(6) .05039(17) .0816(15) Uani d . 1 . . O
O3 .4958(5) .3682(6) -.04818(16) .0707(12) Uani d . 1 . . O
C1 .8382(6) -.0498(7) .1059(2) .0501(14) Uani d . 1 . . C
H1 .9229 .0203 .1238 .060 Uiso calc R 1 . . H
C2 .7439(6) -.1098(7) .1459(2) .0480(14) Uani d . 1 . . C
H2 .6572 -.1715 .1262 .058 Uiso calc R 1 . . H
C3 .8279(7) -.2480(8) .1842(2) .0675(18) Uani d . 1 . . C
H3A .9110 -.1886 .2060 .081 Uiso calc R 1 . . H
H3B .7633 -.2931 .2073 .081 Uiso calc R 1 . . H
C4 .8836(7) -.4055(9) .1558(3) .078(2) Uani d . 1 . . C
H4A .9414 -.4848 .1816 .093 Uiso calc R 1 . . H
H4B .8000 -.4742 .1377 .093 Uiso calc R 1 . . H
C5 .9774(7) -.3459(8) .1161(3) .077(2) Uani d . 1 . . C
H5A 1.0051 -.4506 .0973 .092 Uiso calc R 1 . . H
H5B 1.0670 -.2892 .1344 .092 Uiso calc R 1 . . H
C6 .8923(6) -.2115(8) .0767(2) .0627(17) Uani d . 1 . . C
H6A .8083 -.2720 .0558 .075 Uiso calc R 1 . . H
H6B .9558 -.1684 .0529 .075 Uiso calc R 1 . . H
C7 .8126(7) .1888(8) .0414(2) .0545(16) Uani d . 1 . . C
C8 .7050(6) .2836(7) .0023(2) .0513(14) Uani d . 1 . . C
C9 .7374(7) .4234(8) -.0320(2) .0689(18) Uani d . 1 . . C
H9 .8294 .4740 -.0332 .083 Uiso calc R 1 . . H
C10 .6098(9) .4669(9) -.0619(2) .0760(19) Uani d . 1 . . C
H10 .5989 .5531 -.0887 .091 Uiso calc R 1 . . H
C11 .5594(7) .2571(8) -.0082(2) .0577(15) Uani d . 1 . . C
H11 .5084 .1746 .0092 .069 Uiso calc R 1 . . H
C12 .6878(6) .0498(7) .1748(2) .0468(14) Uani d . 1 . . C
C13 .5375(6) .1068(7) .1637(2) .0446(13) Uani d . 1 . . C
C14 .4291(6) .0264(8) .1265(2) .0581(15) Uani d . 1 . . C
H14 .4553 -.0687 .1062 .070 Uiso calc R 1 . . H
C15 .2849(7) .0826(9) .1185(3) .0761(19) Uani d . 1 . . C
H15 .2152 .0261 .0931 .091 Uiso calc R 1 . . H
C16 .2425(7) .2252(10) .1486(3) .078(2) Uani d . 1 . . C
H16 .1443 .2614 .1440 .094 Uiso calc R 1 . . H
C17 .3437(8) .3081(8) .1837(3) .0716(19) Uani d . 1 . . C
H17 .3149 .4055 .2025 .086 Uiso calc R 1 . . H
C18 .4943(7) .2540(7) .1937(2) .0533(15) Uani d . 1 . . C
C19 .5977(9) .3431(8) .2311(2) .0701(18) Uani d . 1 . . C
H19 .5690 .4406 .2498 .084 Uiso calc R 1 . . H
C20 .7396(9) .2873(9) .2400(2) .078(2) Uani d . 1 . . C
H20 .8079 .3452 .2656 .093 Uiso calc R 1 . . H
C21 .7853(7) .1430(8) .2113(2) .0611(16) Uani d . 1 . . C
H21 .8844 .1101 .2171 .073 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .051(2) .065(3) .055(2) .009(2) .0110(19) .009(2)
O2 .055(3) .095(4) .097(4) -.006(3) .020(2) .026(3)
O3 .084(3) .062(3) .061(3) .010(3) -.003(2) .005(2)
C1 .046(3) .059(4) .045(3) .006(3) .010(3) .005(3)
C2 .046(3) .052(3) .046(3) .003(3) .008(3) -.005(3)
C3 .077(4) .059(4) .074(4) .017(3) .032(3) .013(4)
C4 .080(4) .067(4) .091(5) .027(4) .026(4) .018(4)
C5 .071(4) .069(4) .100(5) .020(4) .039(4) .011(4)
C6 .065(4) .070(4) .059(4) .015(3) .029(3) .005(3)
C7 .064(4) .055(4) .050(4) .000(4) .024(3) .000(3)
C8 .060(4) .050(4) .045(3) .010(3) .013(3) .003(3)
C9 .074(5) .074(5) .064(4) .009(4) .027(4) .010(4)
C10 .108(6) .067(4) .059(5) .015(5) .031(4) .015(4)
C11 .075(5) .049(4) .047(4) .006(3) .005(3) .006(3)
C12 .056(4) .045(3) .043(3) .000(3) .016(3) .006(3)
C13 .052(3) .043(3) .041(3) -.003(3) .014(3) .000(3)
C14 .055(4) .061(4) .059(4) .005(3) .012(3) .001(3)
C15 .061(4) .079(5) .091(5) .000(4) .020(4) .000(4)
C16 .059(4) .080(5) .101(6) .017(4) .031(4) .010(5)
C17 .090(5) .050(4) .085(5) .017(4) .047(4) .008(4)
C18 .072(4) .043(4) .053(4) .007(3) .031(3) .006(3)
C19 .112(6) .049(4) .053(4) .005(4) .027(4) -.007(3)
C20 .107(6) .068(5) .056(4) -.009(5) .006(4) -.019(4)
C21 .066(4) .063(4) .052(4) -.005(4) .003(3) .005(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.362(6) n
O1 C1 . 1.448(6) n
O2 C7 . 1.205(6) n
O3 C11 . 1.364(6) n
O3 C10 . 1.373(7) n
C1 C2 . 1.520(6) n
C1 C6 . 1.539(7) n
C1 H1 . .9800 n
C2 C3 . 1.531(7) n
C2 C12 . 1.530(7) n
C2 H2 . .9800 n
C3 C4 . 1.509(8) n
C3 H3A . .9700 n
C3 H3B . .9700 n
C4 C5 . 1.511(7) n
C4 H4A . .9700 n
C4 H4B . .9700 n
C5 C6 . 1.532(7) n
C5 H5A . .9700 n
C5 H5B . .9700 n
C6 H6A . .9700 n
C6 H6B . .9700 n
C7 C8 . 1.459(8) n
C8 C11 . 1.334(7) n
C8 C9 . 1.423(7) n
C9 C10 . 1.326(8) n
C9 H9 . .9300 n
C10 H10 . .9300 n
C11 H11 . .9300 n
C12 C21 . 1.365(7) n
C12 C13 . 1.426(7) n
C13 C14 . 1.390(7) n
C13 C18 . 1.428(7) n
C14 C15 . 1.371(7) n
C14 H14 . .9300 n
C15 C16 . 1.401(8) n
C15 H15 . .9300 n
C16 C17 . 1.328(8) n
C16 H16 . .9300 n
C17 C18 . 1.421(8) n
C17 H17 . .9300 n
C18 C19 . 1.394(8) n
C19 C20 . 1.350(8) n
C19 H19 . .9300 n
C20 C21 . 1.403(8) n
C20 H20 . .9300 n
C21 H21 . .9300 n