#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007150.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_2007150
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  542
_journal_page_last  544
_publ_section_title
;
4-Methyl-7,10-dihydrobenzo[h]coumarin and
4-Methyl-7,8,9,10-tetrahydro-8,9-epoxybenzo[h]coumarin
;
loop_
_publ_author_name
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Kamaraj Sriraghavan'
  'Vaylakkavoor T.Ramakrishnan'
_chemical_formula_sum  'C14 H12 O2'
_chemical_formula_weight  212.24
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.2178(8)
_cell_length_b  13.3450(10)
_cell_length_c  9.7934(9)
_cell_angle_alpha  90.00
_cell_angle_beta  96.781(9)
_cell_angle_gamma  90.00
_cell_volume  1066.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.322
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0379
_refine_ls_wR_factor_obs  .0902
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .25121(13)  .42615(7)  .32124(9)  .0495(3) Uani d . 1 . O
  O11  .1987(2)  .39496(10)  .09998(11)  .0789(4) Uani d . 1 . O
  C2  .1806(2)  .45357(13)  .1917(2)  .0558(4) Uani d . 1 . C
  C3  .0935(2)  .54661(13)  .1794(2)  .0583(5) Uani d . 1 . C
  C4  .0775(2)  .60623(12)  .2867(2)  .0519(4) Uani d . 1 . C
  C5  .1418(2)  .63040(13)  .5427(2)  .0550(4) Uani d . 1 . C
  C6  .2158(2)  .59644(13)  .6656(2)  .0561(4) Uani d . 1 . C
  C7  .3046(2)  .50641(12)  .67658(15)  .0479(4) Uani d . 1 . C
  C8  .3165(2)  .44962(11)  .55884(14)  .0426(4) Uani d . 1 . C
  C9  .2372(2)  .48586(11)  .43436(13)  .0417(4) Uani d . 1 . C
  C10  .1504(2)  .57545(11)  .42176(15)  .0455(4) Uani d . 1 . C
  C12  .3863(3)  .4731(2)  .8131(2)  .0638(5) Uani d . 1 . C
  C13  .4845(3)  .3822(2)  .8107(2)  .0668(5) Uani d . 1 . C
  C14  .4959(2)  .32831(15)  .6988(2)  .0612(5) Uani d . 1 . C
  C15  .4110(2)  .35393(13)  .5622(2)  .0508(4) Uani d . 1 . C
  C16  -.0144(3)  .7034(2)  .2682(3)  .0732(6) Uani d . 1 . C
  H3  .047(2)  .5613(12)  .0898(19)  .069(5) Uiso d . 1 . H
  H5  .082(2)  .6901(13)  .5371(17)  .070(5) Uiso d . 1 . H
  H6  .2122(19)  .6332(12)  .7489(16)  .057(5) Uiso d . 1 . H
  H12A  .457(3)  .5272(16)  .858(2)  .098(7) Uiso d . 1 . H
  H12B  .305(3)  .4682(16)  .878(2)  .108(8) Uiso d . 1 . H
  H13  .544(2)  .3602(13)  .8931(19)  .074(6) Uiso d . 1 . H
  H14  .567(2)  .2698(13)  .7008(16)  .063(5) Uiso d . 1 . H
  H15A  .331(2)  .2960(13)  .5254(16)  .073(5) Uiso d . 1 . H
  H15B  .489(2)  .3538(13)  .4967(18)  .073(5) Uiso d . 1 . H
  H16A  -.072(3)  .7082(19)  .173(3)  .140(10) Uiso d . 1 . H
  H16B  .061(3)  .7572(16)  .2962(19)  .090(7) Uiso d . 1 . H
  H16C  -.097(3)  .7084(18)  .335(2)  .121(9) Uiso d . 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  .0584(7)  .0516(6)  .0389(5)  -.0003(5)  .0069(5)  -.0031(5)
  O11  .1089(11)  .0829(9)  .0441(6)  .0023(8)  .0055(7)  -.0105(7)
  C2  .0598(10)  .0651(11)  .0417(8)  -.0073(9)  .0027(8)  .0025(8)
  C3  .0595(11)  .0632(11)  .0502(9)  -.0075(9)  -.0021(9)  .0127(9)
  C4  .0416(8)  .0501(9)  .0636(10)  -.0066(8)  .0047(8)  .0123(8)
  C5  .0555(10)  .0434(9)  .0685(11)  -.0001(8)  .0169(8)  -.0061(8)
  C6  .0632(11)  .0531(10)  .0546(10)  -.0088(9)  .0182(9)  -.0136(8)
  C7  .0481(9)  .0534(10)  .0432(8)  -.0136(8)  .0105(7)  -.0024(7)
  C8  .0423(8)  .0436(9)  .0433(8)  -.0075(7)  .0102(7)  .0014(6)
  C9  .0414(8)  .0438(8)  .0417(8)  -.0068(7)  .0126(7)  -.0024(6)
  C10  .0416(8)  .0418(8)  .0548(9)  -.0051(7)  .0122(7)  .0016(7)
  C12  .0705(13)  .0777(13)  .0433(9)  -.0153(11)  .0078(9)  -.0012(9)
  C13  .0751(13)  .0745(13)  .0481(9)  -.0136(11)  -.0044(9)  .0174(10)
  C14  .0570(11)  .0584(11)  .0671(11)  -.0001(9)  .0030(9)  .0161(9)
  C15  .0514(10)  .0505(10)  .0520(9)  .0007(8)  .0120(8)  .0053(7)
  C16  .0661(13)  .0574(12)  .096(2)  .0062(11)  .0089(13)  .0214(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 C9 . 1.380(2) ?
  O1 C2 . 1.381(2) ?
  O11 C2 . 1.213(2) ?
  C2 C3 . 1.431(2) ?
  C3 C4 . 1.337(2) ?
  C4 C10 . 1.446(2) ?
  C4 C16 . 1.500(2) ?
  C5 C6 . 1.361(2) ?
  C5 C10 . 1.402(2) ?
  C6 C7 . 1.403(2) ?
  C7 C8 . 1.393(2) ?
  C7 C12 . 1.491(2) ?
  C8 C9 . 1.399(2) ?
  C8 C15 . 1.493(2) ?
  C9 C10 . 1.390(2) ?
  C12 C13 . 1.459(3) ?
  C13 C14 . 1.324(3) ?
  C14 C15 . 1.474(2) ?