#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202422.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_2202422
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o992
_journal_page_last  o993
_publ_section_title
;
5,8-Dimethoxy-3-methylisochroman
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'de Koning, Charles B.'
  'Fernandes, Manuel A.'
  'Li, Lap K.'
  'Michael, Joseph P.'
  'van Otterlo, Willem A. L.'
_chemical_formula_moiety  'C12 H16 O3'
_chemical_formula_sum  'C12 H16 O3'
_chemical_formula_iupac  'C12 H16 O3'
_chemical_formula_weight  208.25
_chemical_melting_point  '346-347'
_symmetry_cell_setting  Monoclinic
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'
_cell_length_a  13.2543(15)
_cell_length_b  5.9923(7)
_cell_length_c  14.5744(17)
_cell_angle_alpha  90.00
_cell_angle_beta  101.633(2)
_cell_angle_gamma  90.00
_cell_volume  1133.8(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.220
_diffrn_ambient_temperature  293(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
  O9 0.50285(10) 0.2117(2) 0.89740(10) 0.0679(5) Uani d . 1 . . O
  O2 0.73492(9) 0.6133(2) 1.03766(9) 0.0624(4) Uani d . 1 . . O
  C4A 0.76055(13) 0.3825(3) 0.87837(13) 0.0536(5) Uani d . 1 . . C
  C8A 0.66753(13) 0.3635(3) 0.90751(12) 0.0509(5) Uani d . 1 . . C
  C8 0.59316(13) 0.2098(3) 0.86396(13) 0.0539(5) Uani d . 1 . . C
  O11 0.87556(11) 0.2677(3) 0.78487(11) 0.0810(5) Uani d . 1 . . O
  C5 0.78005(15) 0.2404(3) 0.80701(14) 0.0593(5) Uani d . 1 . . C
  C7 0.61220(14) 0.0759(3) 0.79265(14) 0.0589(5) Uani d . 1 . . C
  H7 0.5625 -0.0250 0.7637 0.071 Uiso calc R 1 . . H
  C1 0.64551(13) 0.5085(4) 0.98574(13) 0.0591(5) Uani d . 1 . . C
  H1A 0.5960 0.6223 0.9595 0.071 Uiso calc R 1 . . H
  H1B 0.6146 0.4177 1.0278 0.071 Uiso calc R 1 . . H
  C4 0.83867(14) 0.5537(4) 0.92275(14) 0.0635(6) Uani d . 1 . . C
  H4A 0.8664 0.6285 0.8742 0.076 Uiso calc R 1 . . H
  H4B 0.8951 0.4791 0.9641 0.076 Uiso calc R 1 . . H
  C6 0.70626(14) 0.0916(3) 0.76381(14) 0.0611(6) Uani d . 1 . . C
  H6 0.7191 0.0016 0.7154 0.073 Uiso calc R 1 . . H
  C3 0.79179(15) 0.7250(3) 0.97790(15) 0.0615(6) Uani d . 1 . . C
  H3 0.7443 0.8186 0.9339 0.074 Uiso calc R 1 . . H
  C10 0.42779(15) 0.0477(4) 0.86299(17) 0.0736(7) Uani d . 1 . . C
  H10A 0.4048 0.0664 0.7966 0.110 Uiso calc R 1 . . H
  H10B 0.3703 0.0637 0.8934 0.110 Uiso calc R 1 . . H
  H10C 0.4573 -0.0981 0.8756 0.110 Uiso calc R 1 . . H
  C13 0.87016(18) 0.8737(4) 1.03799(19) 0.0865(7) Uani d . 1 . . C
  H13A 0.8361 0.9707 1.0745 0.130 Uiso calc R 1 . . H
  H13B 0.9048 0.9615 0.9987 0.130 Uiso calc R 1 . . H
  H13C 0.9196 0.7835 1.0791 0.130 Uiso calc R 1 . . H
  C12 0.90347(19) 0.1157(5) 0.7204(2) 0.0936(8) Uani d . 1 . . C
  H12A 0.8996 -0.0338 0.7431 0.140 Uiso calc R 1 . . H
  H12B 0.9726 0.1462 0.7133 0.140 Uiso calc R 1 . . H
  H12C 0.8572 0.1313 0.6609 0.140 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
  O9 0.0473(7) 0.0815(10) 0.0778(10) -0.0147(6) 0.0191(7) -0.0171(7)
  O2 0.0530(8) 0.0737(9) 0.0608(8) -0.0128(6) 0.0124(7) -0.0086(6)
  C4A 0.0422(9) 0.0647(11) 0.0537(10) 0.0021(8) 0.0089(8) 0.0040(9)
  C8A 0.0429(9) 0.0589(10) 0.0498(9) 0.0010(8) 0.0067(8) 0.0052(9)
  C8 0.0412(9) 0.0627(11) 0.0573(10) 0.0008(8) 0.0090(8) 0.0028(9)
  O11 0.0545(9) 0.1081(13) 0.0876(10) -0.0065(8) 0.0316(8) -0.0250(9)
  C5 0.0446(10) 0.0742(13) 0.0604(11) 0.0048(9) 0.0133(9) -0.0002(10)
  C7 0.0492(10) 0.0625(12) 0.0622(11) -0.0005(9) 0.0047(9) -0.0037(10)
  C1 0.0461(10) 0.0710(12) 0.0621(11) -0.0078(9) 0.0153(9) -0.0068(10)
  C4 0.0460(10) 0.0787(14) 0.0676(12) -0.0084(9) 0.0154(10) -0.0014(11)
  C6 0.0559(11) 0.0693(13) 0.0577(11) 0.0080(9) 0.0102(9) -0.0064(9)
  C3 0.0489(10) 0.0644(12) 0.0712(12) -0.0069(9) 0.0117(10) 0.0035(10)
  C10 0.0515(11) 0.0740(14) 0.0980(16) -0.0162(10) 0.0215(11) -0.0105(12)
  C13 0.0726(14) 0.0857(16) 0.1034(18) -0.0254(12) 0.0231(14) -0.0207(14)
  C12 0.0727(15) 0.111(2) 0.1086(18) 0.0032(14) 0.0459(14) -0.0255(16)
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
  O9 C8 . 1.380(2) ?
  O9 C10 . 1.416(2) ?
  O2 C1 . 1.418(2) ?
  O2 C3 . 1.428(2) ?
  C4A C8A . 1.387(2) ?
  C4A C5 . 1.408(3) ?
  C4A C4 . 1.507(3) ?
  C8A C8 . 1.404(3) ?
  C8A C1 . 1.508(3) ?
  C8 C7 . 1.376(3) ?
  O11 C5 . 1.378(2) ?
  O11 C12 . 1.411(3) ?
  C5 C6 . 1.379(3) ?
  C7 C6 . 1.397(3) ?
  C7 H7 . 0.930 ?
  C1 H1A . 0.970 ?
  C1 H1B . 0.970 ?
  C4 C3 . 1.513(3) ?
  C4 H4A . 0.970 ?
  C4 H4B . 0.970 ?
  C6 H6 . 0.930 ?
  C3 C13 . 1.508(3) ?
  C3 H3 . 0.980 ?
  C10 H10A . 0.960 ?
  C10 H10B . 0.960 ?
  C10 H10C . 0.960 ?
  C13 H13A . 0.960 ?
  C13 H13B . 0.960 ?
  C13 H13C . 0.960 ?
  C12 H12A . 0.960 ?
  C12 H12B . 0.960 ?
  C12 H12C . 0.960 ?
_cod_database_code 2202422