#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007151.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_2007151
_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
;
_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
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Kamaraj Sriraghavan'
  'Vaylakkavoor T.Ramakrishnan'
_chemical_formula_sum  'C14 H12 O3'
_chemical_formula_weight  228.24
_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  10.9590(10)
_cell_length_b  12.9630(10)
_cell_length_c  7.9905(8)
_cell_angle_alpha  90.00
_cell_angle_beta  106.081(9)
_cell_angle_gamma  90.00
_cell_volume  1090.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.390
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0400
_refine_ls_wR_factor_obs  .0909
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  .75383(10)  .36569(8)  .1513(2)  .0425(3) Uani d . 1 . O
  O11  .83063(12)  .51767(9)  .1120(2)  .0653(4) Uani d . 1 . O
  O17  .38469(11)  .15263(10)  .0554(2)  .0628(4) Uani d . 1 . O
  C2  .8474(2)  .42521(13)  .1149(2)  .0460(4) Uani d . 1 . C
  C3  .9547(2)  .37179(14)  .0878(2)  .0488(5) Uani d . 1 . C
  C4  .96523(14)  .26891(14)  .0909(2)  .0432(4) Uani d . 1 . C
  C5  .8605(2)  .09997(14)  .1273(3)  .0479(5) Uani d . 1 . C
  C6  .7612(2)  .04879(14)  .1622(2)  .0488(5) Uani d . 1 . C
  C7  .6603(2)  .10204(13)  .1969(2)  .0415(4) Uani d . 1 . C
  C8  .65815(14)  .20970(12)  .1918(2)  .0362(4) Uani d . 1 . C
  C9  .76084(14)  .25897(12)  .1547(2)  .0354(4) Uani d . 1 . C
  C10  .86329(14)  .20818(12)  .1235(2)  .0377(4) Uani d . 1 . C
  C12  .5557(2)  .0422(2)  .2422(3)  .0537(5) Uani d . 1 . C
  C13  .4351(2)  .1005(2)  .2204(3)  .0597(6) Uani d . 1 . C
  C14  .4334(2)  .2123(2)  .2122(3)  .0539(5) Uani d . 1 . C
  C15  .5509(2)  .27282(14)  .2211(3)  .0423(4) Uani d . 1 . C
  C16 1.0803(2)  .2164(2)  .0639(3)  .0627(6) Uani d . 1 . C
  H3 1.0191(16)  .4154(13)  .071(2)  .051(5) Uiso d . 1 . H
  H5  .9254(16)  .0601(13)  .099(2)  .049(5) Uiso d . 1 . H
  H6  .7620(17)  -.0291(14)  .166(2)  .062(5) Uiso d . 1 . H
  H12B  .5421(18)  -.0267(15)  .180(3)  .070(6) Uiso d . 1 . H
  H12A  .5838(17)  .0187(15)  .369(3)  .067(6) Uiso d . 1 . H
  H13  .3732(17)  .0719(15)  .263(2)  .063(6) Uiso d . 1 . H
  H14  .3655(17)  .2524(15)  .242(2)  .065(6) Uiso d . 1 . H
  H15A  .5313(15)  .3291(12)  .136(2)  .044(5) Uiso d . 1 . H
  H15B  .5778(15)  .3086(13)  .339(2)  .053(5) Uiso d . 1 . H
  H16A 1.058(2)  .1657(16)  -.035(3)  .087(8) Uiso d . 1 . H
  H16B 1.138(2)  .2648(17)  .031(3)  .090(7) Uiso d . 1 . H
  H16C 1.1279(19)  .1807(17)  .175(3)  .080(7) 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  .0409(6)  .0329(6)  .0548(7)  -.0057(5)  .0149(5)  -.0001(6)
  O11  .0695(9)  .0369(7)  .0926(11)  -.0134(6)  .0276(8)  -.0025(7)
  O17  .0474(7)  .0660(8)  .0668(9)  -.0119(7)  .0019(6)  -.0094(8)
  C2  .0459(9)  .0405(10)  .0503(11)  -.0129(8)  .0113(8)  .0001(9)
  C3  .0389(9)  .0520(12)  .0541(12)  -.0117(8)  .0104(8)  .0063(9)
  C4  .0349(9)  .0554(11)  .0377(9)  -.0027(8)  .0074(7)  .0037(9)
  C5  .0475(10)  .0421(10)  .0534(12)  .0077(9)  .0128(9)  -.0021(9)
  C6  .0543(10)  .0331(9)  .0557(11)  -.0003(9)  .0094(9)  .0019(9)
  C7  .0424(9)  .0379(10)  .0412(10)  -.0083(7)  .0065(8)  .0009(8)
  C8  .0370(8)  .0357(9)  .0343(9)  -.0043(7)  .0073(7)  -.0022(8)
  C9  .0369(8)  .0315(8)  .0349(9)  -.0046(7)  .0051(7)  -.0012(8)
  C10  .0359(8)  .0411(10)  .0345(9)  -.0009(7)  .0068(7)  .0013(8)
  C12  .0577(11)  .0471(12)  .0553(13)  -.0165(9)  .0138(10)  .0051(11)
  C13  .0492(11)  .0679(14)  .0654(14)  -.0243(10)  .0217(11)  -.0015(12)
  C14  .0410(10)  .0609(13)  .0625(13)  -.0085(9)  .0191(9)  -.0115(11)
  C15  .0395(9)  .0433(10)  .0453(11)  -.0038(8)  .0137(8)  -.0054(9)
  C16  .0430(11)  .081(2)  .068(2)  .0081(11)  .0217(11)  .0119(14)
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 . 1.377(2) ?
  O1 C9 . 1.385(2) ?
  O11 C2 . 1.212(2) ?
  O17 C14 . 1.443(2) ?
  O17 C13 . 1.448(2) ?
  C2 C3 . 1.433(3) ?
  C3 C4 . 1.338(2) ?
  C4 C10 . 1.448(2) ?
  C4 C16 . 1.500(2) ?
  C5 C6 . 1.368(3) ?
  C5 C10 . 1.404(2) ?
  C6 C7 . 1.395(2) ?
  C7 C8 . 1.396(2) ?
  C7 C12 . 1.509(2) ?
  C8 C9 . 1.395(2) ?
  C8 C15 . 1.503(2) ?
  C9 C10 . 1.383(2) ?
  C12 C13 . 1.490(3) ?
  C13 C14 . 1.451(3) ?
  C14 C15 . 1.493(2) ?
_cod_database_code 2007151