#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008190.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_2008190
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
9-Hydroxy-4-methyl-9,10-dihydrobenzo[h]coumarin
;
loop_
_publ_author_name
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Kamaraj Sriraghavan'
  'Vayalakkavoor T.Ramakrishnan'
_chemical_formula_sum  'C14 H12 O3'
_chemical_formula_weight  228.24
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.0436(2)
_cell_length_b  8.7719(3)
_cell_length_c  8.9585(3)
_cell_angle_alpha  73.1880(10)
_cell_angle_beta  63.8290(10)
_cell_angle_gamma  73.398(2)
_cell_volume  533.76(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.420
_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
  O1 0.1727(2) 0.1061(2) 0.1213(2) 0.0403(5) Uani d . 1 . . O
  C2 0.1403(4) 0.2442(3) 0.0114(4) 0.0460(7) Uani d . 1 . . C
  C3 -0.0416(4) 0.2881(4) 0.0013(4) 0.0493(8) Uani d . 1 . . C
  H3 -0.0656 0.3815 -0.0736 0.059 Uiso calc R 1 . . H
  C4 -0.1789(4) 0.1997(4) 0.0956(4) 0.0438(7) Uani d . 1 . . C
  C5 -0.2718(4) -0.0468(4) 0.3207(4) 0.0437(7) Uani d . 1 . . C
  H5 -0.3889 -0.0259 0.3146 0.052 Uiso calc R 1 . . H
  C6 -0.2287(4) -0.1766(3) 0.4348(4) 0.0438(7) Uani d . 1 . . C
  H6 -0.3174 -0.2421 0.5054 0.053 Uiso calc R 1 . . H
  C7 -0.0529(4) -0.2127(3) 0.4470(3) 0.0374(6) Uani d . 1 . . C
  C8 0.0828(3) -0.1184(3) 0.3370(3) 0.0338(6) Uani d . 1 . . C
  C9 0.0341(3) 0.0137(3) 0.2239(3) 0.0342(6) Uani d . 1 . . C
  C10 -0.1415(4) 0.0552(3) 0.2128(3) 0.0368(6) Uani d . 1 . . C
  O11 0.2675(3) 0.3184(3) -0.0690(3) 0.0655(7) Uani d . 1 . . O
  C12 -0.0106(4) -0.3429(3) 0.5759(4) 0.0445(7) Uani d . 1 . . C
  H12 -0.1083 -0.3916 0.6626 0.053 Uiso calc R 1 . . H
  C13 0.1620(4) -0.3949(3) 0.5745(4) 0.0470(7) Uani d . 1 . . C
  H13 0.1810 -0.4732 0.6638 0.056 Uiso calc R 1 . . H
  C14 0.3260(4) -0.3294(3) 0.4316(4) 0.0455(7) Uani d . 1 . . C
  H14 0.4205 -0.3341 0.4748 0.055 Uiso calc R 1 . . H
  C15 0.2701(4) -0.1540(3) 0.3519(3) 0.0383(7) Uani d . 1 . . C
  H15A 0.2654 -0.0830 0.4195 0.046 Uiso calc R 1 . . H
  H15B 0.3667 -0.1293 0.2398 0.046 Uiso calc R 1 . . H
  C16 -0.3670(4) 0.2513(4) 0.0817(4) 0.0602(9) Uani d . 1 . . C
  H16A -0.3625 0.3416 -0.0104 0.090 Uiso calc R 1 . . H
  H16B -0.4619 0.2826 0.1853 0.090 Uiso calc R 1 . . H
  H16C -0.3971 0.1629 0.0614 0.090 Uiso calc R 1 . . H
  O17 0.4031(3) -0.4371(3) 0.3143(3) 0.0617(7) Uani d . 1 . . O
  H17 0.5020 -0.4130 0.2391 0.093 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 0.0344(10) 0.0342(10) 0.0478(11) -0.0087(8) -0.0133(8) -0.0033(8)
  C2 0.0466(16) 0.0353(14) 0.0478(16) -0.0040(13) -0.0137(13) -0.0070(12)
  C3 0.0524(18) 0.0428(16) 0.0451(16) 0.0036(13) -0.0209(14) -0.0068(13)
  C4 0.0404(15) 0.0491(16) 0.0416(15) 0.0066(13) -0.0179(12) -0.0199(13)
  C5 0.0304(13) 0.0526(17) 0.0532(16) -0.0065(12) -0.0153(12) -0.0205(14)
  C6 0.0334(14) 0.0465(16) 0.0506(16) -0.0144(12) -0.0092(12) -0.0126(13)
  C7 0.0368(14) 0.0339(13) 0.0416(14) -0.0074(11) -0.0121(11) -0.0115(11)
  C8 0.0320(13) 0.0327(13) 0.0380(13) -0.0052(10) -0.0127(11) -0.0108(11)
  C9 0.0314(13) 0.0340(13) 0.0365(13) -0.0078(11) -0.0094(11) -0.0103(11)
  C10 0.0344(14) 0.0394(14) 0.0385(14) -0.0014(11) -0.0141(11) -0.0155(11)
  O11 0.0580(14) 0.0522(13) 0.0691(15) -0.0219(11) -0.0162(12) 0.0105(11)
  C12 0.0451(16) 0.0415(15) 0.0424(15) -0.0132(12) -0.0099(12) -0.0080(12)
  C13 0.0536(17) 0.0383(15) 0.0448(15) -0.0066(13) -0.0206(14) -0.0016(12)
  C14 0.0408(15) 0.0422(15) 0.0546(17) -0.0049(12) -0.0220(13) -0.0080(13)
  C15 0.0348(13) 0.0373(14) 0.0459(15) -0.0075(11) -0.0173(12) -0.0086(12)
  C16 0.0453(17) 0.075(2) 0.0551(18) 0.0113(16) -0.0257(15) -0.0167(17)
  O17 0.0532(13) 0.0505(13) 0.0676(15) -0.0062(10) -0.0109(11) -0.0155(11)
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 C2 . 1.363(3) yes
  O1 C9 . 1.388(3) yes
  C2 O11 . 1.204(3) yes
  C2 C3 . 1.439(4) ?
  C3 C4 . 1.349(4) yes
  C3 H3 . 0.9300 ?
  C4 C10 . 1.446(4) ?
  C4 C16 . 1.500(4) ?
  C5 C6 . 1.369(4) yes
  C5 C10 . 1.406(4) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.404(4) ?
  C6 H6 . 0.9300 ?
  C7 C8 . 1.394(4) ?
  C7 C12 . 1.454(4) yes
  C8 C9 . 1.391(4) ?
  C8 C15 . 1.506(4) yes
  C9 C10 . 1.395(4) ?
  C12 C13 . 1.328(4) yes
  C12 H12 . 0.9300 ?
  C13 C14 . 1.492(4) yes
  C13 H13 . 0.9300 ?
  C14 O17 . 1.431(3) yes
  C14 C15 . 1.527(4) ?
  C14 H14 . 0.9800 ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 H16A . 0.9600 ?
  C16 H16B . 0.9600 ?
  C16 H16C . 0.9600 ?
  O17 H17 . 0.8200 ?
_cod_database_code 2008190