#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011095.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_2011095
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  846
_journal_page_last  847
_publ_section_title
;
4,8-Dimethoxy-1-naphthalenemethanol
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Gerkin, Roger E.'
_chemical_formula_moiety  'C13 H14 O3'
_chemical_formula_sum  'C13 H14 O3'
_chemical_formula_weight  218.25
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2+x,1/2+y,  +z'
  '  -x,  +y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2-x,1/2-y,  -z'
  '  +x,  -y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  32.1141(6)
_cell_length_b  10.3464(2)
_cell_length_c  6.57900(10)
_cell_angle_alpha  90
_cell_angle_beta  94.6790(10)
_cell_angle_gamma  90
_cell_volume  2178.69(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  291
_exptl_crystal_density_diffrn  1.331
_diffrn_ambient_temperature  150
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O1  .48905(3)  .87920(10)
  .43970(10)
  .0743(4) Uani d ? . 1.000
  O2  .29494(2)  .82580(9)  .16020(10)
  .0532(3) Uani d ? . 1.000
  O3  .42438(2)  .67134(9)  .82190(10)
  .0518(3) Uani d ? . 1.000
  C1  .41575(3)  .81490(10)
  .4542(2)  .0349(3) Uani d ? . 1.000
  C2  .40739(4)  .88470(10)
  .2794(2)  .0418(3) Uani d ? . 1.000
  C3  .36724(4)  .89260(10)
  .1752(2)  .0445(3) Uani d ? . 1.000
  C4  .33515(4)  .82680(10)
  .2483(2)  .0389(3) Uani d ? . 1.000
  C5  .30705(3)  .68640(10)
  .5075(2)  .0428(3) Uani d ? . 1.000
  C6  .31266(4)  .61700(10)
  .6830(2)  .0486(4) Uani d ? . 1.000
  C7  .35207(4)  .61020(10)
  .7922(2)  .0454(3) Uani d ? . 1.000
  C8  .38535(4)  .67420(10)
  .7228(2)  .0376(3) Uani d ? . 1.000
  C9  .38166(3)  .74770(10)
  .53720(10)
  .0334(3) Uani d ? . 1.000
  C10  .34112(3)  .75290(10)
  .4320(2)  .0353(3) Uani d ? . 1.000
  C11  .46028(3)  .80950(10)
  .5505(2)  .0431(3) Uani d ? . 1.000
  C12  .28629(4)  .90080(10)
  -.0197(2)  .0579(4) Uani d ? . 1.000
  C13  .43090(5)  .59770(10)
  1.0029(2)  .0586(4) Uani d ? . 1.000
  H1O1  .4955  .8793  .3289  .090 Uiso d ? .  .500
  H2O1  .4953  .9482  .4739  .090 Uiso d ? .  .500
  H2  .4304  .9316  .2235  .050 Uiso c C2 . 1.000
  H3  .3626  .9450  .0514  .053 Uiso c C3 . 1.000
  H5  .2794  .6903  .4329  .051 Uiso c C5 . 1.000
  H6  .2889  .5713  .7342  .058 Uiso c C6 . 1.000
  H7  .3557  .5594  .9181  .054 Uiso c C7 . 1.000
  H11A  .4691  .7189  .5590  .052 Uiso c C11 . 1.000
  H11B  .4608  .8460  .6882  .052 Uiso c C11 . 1.000
  H12A  .2906  .9926  .0126  .070 Uiso c C12 . 1.000
  H12B  .3051  .8748  -.1224  .070 Uiso c C12 . 1.000
  H12C  .2573  .8869  -.0732  .070 Uiso c C12 . 1.000
  H13A  .4598  .6080 1.0598  .070 Uiso c C13 . 1.000
  H13B  .4119  .6279 1.1023  .070 Uiso c C13 . 1.000
  H13C  .4253  .5063  .9722  .070 Uiso c C13 . 1.000
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  .0443(5)  .1062(9)  .0723(7)  -.0262(5)  .0041(4)  .0318(6)
  O2  .0417(5)  .0620(6)  .0537(5)  -.0036(4)  -.0093(4)  .0103(4)
  O3  .0460(5)  .0611(6)  .0469(5)  -.0095(4)  -.0057(4)  .0183(4)
  C1  .0342(6)  .0337(6)  .0371(6)  -.0022(5)  .0046(4)  -.0026(5)
  C2  .0389(6)  .0432(7)  .0437(7)  -.0067(5)  .0065(5)  .0058(5)
  C3  .0466(7)  .0461(7)  .0405(6)  -.0019(6)  .0014(5)  .0095(5)
  C4  .0364(6)  .0395(6)  .0400(6)  .0004(5)  -.0019(5)  -.0019(5)
  C5  .0346(6)  .0453(7)  .0489(7)  -.0035(5)  .0068(5)  -.0036(6)
  C6  .0431(7)  .0521(8)  .0520(7)  -.0108(6)  .0133(5)  .0021(6)
  C7  .0490(7)  .0462(7)  .0417(6)  -.0053(6)  .0088(5)  .0052(5)
  C8  .0395(6)  .0362(6)  .0374(6)  -.0019(5)  .0042(5)  -.0017(5)
  C9  .0356(6)  .0295(6)  .0353(6)  -.0006(4)  .0049(4)  -.0023(5)
  C10  .0351(6)  .0330(6)  .0381(6)  -.0007(4)  .0051(5)  -.0049(5)
  C11  .0352(6)  .0464(7)  .0476(7)  -.0080(5)  .0037(5)  .0050(6)
  C12  .0528(8)  .0642(9)  .0536(8)  .0037(7)  -.0142(6)  .0092(7)
  C13  .0628(8)  .0615(9)  .0493(8)  -.0049(7)  -.0081(6)  .0159(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C11 . . 1.4200(10)
  yes
  O1 H1O1 . .  .77 no
  O1 H2O1 . .  .77 no
  O2 C4 . . 1.3720(10)
  yes
  O2 C12 . . 1.4230(10)
  yes
  O3 C8 . . 1.3650(10)
  yes
  O3 C13 . . 1.4140(10)
  yes
  C1 C2 . . 1.366(2) no
  C1 C9 . . 1.441(2) no
  C1 C11 . . 1.517(2) yes
  C2 C3 . . 1.412(2) no
  C2 H2 . .  .98 no
  C3 C4 . . 1.356(2) no
  C3 H3 . .  .98 no
  C4 C10 . . 1.429(2) no
  C5 C6 . . 1.359(2) no
  C5 C10 . . 1.416(2) no
  C5 H5 . .  .98 no
  C6 C7 . . 1.405(2) no
  C6 H6 . .  .98 no
  C7 C8 . . 1.367(2) no
  C7 H7 . .  .98 no
  C8 C9 . . 1.435(2) no
  C9 C10 . . 1.425(2) no
  C11 H11A . .  .98 no
  C11 H11B . .  .98 no
  C12 H12A . .  .98 no
  C12 H12B . .  .98 no
  C12 H12C . .  .98 no
  C13 H13A . .  .98 no
  C13 H13B . .  .98 no
  C13 H13C . .  .98 no
_cod_database_code 2011095