#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200799.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_2200799
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o939
_journal_page_last  o940
_publ_section_title
;
7-Acetoxy-4-(1-chloroethyl)coumarin
;
loop_
_publ_author_name
  'Errington, William'
  'Parmar, Virinder S.'
  'Singh, Amarjit'
  'Singh, Ishwar'
_chemical_formula_moiety  'C13 H11 Cl O4'
_chemical_formula_sum  'C13 H11 Cl O4'
_chemical_formula_iupac  'C13 H11 Cl O4'
_chemical_formula_weight  266.67
_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  4.1204(6)
_cell_length_b  10.7106(17)
_cell_length_c  13.842(2)
_cell_angle_alpha  97.450(4)
_cell_angle_beta  94.291(4)
_cell_angle_gamma  97.184(4)
_cell_volume  598.39(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.480
_diffrn_ambient_temperature  200(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
  Cl1  .14201(15)  .53214(6)  .35411(5)  .0381(2) Uani d . 1 . . Cl
  O1  .1272(4)  .97031(15)  .23696(11)  .0313(4) Uani d . 1 . . O
  O2  -.0669(4) 1.06399(17)  .36699(12)  .0424(5) Uani d . 1 . . O
  O3  .5333(4)  .79658(17)  -.05180(11)  .0380(5) Uani d . 1 . . O
  O4  .1831(6)  .6210(2)  -.10865(14)  .0648(7) Uani d . 1 . . O
  C2  .0688(6)  .9766(2)  .33315(17)  .0301(6) Uani d . 1 . . C
  C3  .1717(5)  .8785(2)  .38602(17)  .0288(5) Uani d . 1 . . C
  H3A  .1405  .8829  .4536  .035 Uiso calc R 1 . . H
  C4  .3103(5)  .7809(2)  .34296(16)  .0255(5) Uani d . 1 . . C
  C5  .5160(5)  .6815(2)  .18604(17)  .0307(6) Uani d . 1 . . C
  H5A  .5829  .6136  .2170  .037 Uiso calc R 1 . . H
  C6  .5667(6)  .6851(2)  .08929(17)  .0324(6) Uani d . 1 . . C
  H6A  .6660  .6205  .0536  .039 Uiso calc R 1 . . H
  C7  .4696(6)  .7850(2)  .04503(16)  .0321(6) Uani d . 1 . . C
  C8  .3268(6)  .8801(2)  .09454(16)  .0311(6) Uani d . 1 . . C
  H8A  .2641  .9484  .0631  .037 Uiso calc R 1 . . H
  C9  .2770(5)  .8737(2)  .19140(16)  .0270(5) Uani d . 1 . . C
  C10  .3681(5)  .7755(2)  .24028(16)  .0255(5) Uani d . 1 . . C
  C11  .3726(6)  .7071(2)  -.12457(17)  .0355(6) Uani d . 1 . . C
  C12  .4652(7)  .7363(3)  -.22172(18)  .0429(7) Uani d . 1 . . C
  H12A  .4231  .6585  -.2691  .064 Uiso calc R 1 . . H
  H12B  .6990  .7701  -.2166  .064 Uiso calc R 1 . . H
  H12C  .3344  .7996  -.2435  .064 Uiso calc R 1 . . H
  C1'  .4119(5)  .6784(2)  .39946(16)  .0281(5) Uani d . 1 . . C
  H1'A  .6398  .6650  .3845  .034 Uiso calc R 1 . . H
  C2'  .4116(6)  .7044(2)  .50969(16)  .0332(6) Uani d . 1 . . C
  H2'A  .5541  .7841  .5346  .050 Uiso calc R 1 . . H
  H2'B  .4934  .6345  .5391  .050 Uiso calc R 1 . . H
  H2'C  .1873  .7114  .5267  .050 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
  Cl1  .0396(4)  .0272(4)  .0482(4)  .0074(3)  .0032(3)  .0050(3)
  O1  .0395(9)  .0274(9)  .0290(10)  .0105(8)  .0046(7)  .0050(7)
  O2  .0588(12)  .0343(11)  .0387(10)  .0221(9)  .0111(9)  .0037(8)
  O3  .0516(11)  .0362(10)  .0238(9)  -.0028(8)  .0074(8)  .0022(7)
  O4  .0863(16)  .0591(15)  .0378(12)  -.0275(13)  -.0014(10)  .0054(10)
  C2  .0342(13)  .0251(13)  .0301(13)  .0034(11)  .0034(10)  .0008(10)
  C3  .0308(12)  .0317(13)  .0243(12)  .0050(11)  .0027(10)  .0043(10)
  C4  .0204(11)  .0270(13)  .0283(12)  .0024(10)  -.0001(9)  .0032(10)
  C5  .0311(12)  .0294(14)  .0314(14)  .0059(11)  .0005(10)  .0033(10)
  C6  .0349(13)  .0334(14)  .0284(13)  .0062(11)  .0052(10)  -.0007(11)
  C7  .0323(13)  .0356(15)  .0256(13)  -.0039(11)  .0027(10)  .0016(11)
  C8  .0367(13)  .0268(13)  .0294(13)  .0028(11)  -.0001(10)  .0048(10)
  C9  .0262(12)  .0247(12)  .0287(13)  .0035(10)  .0003(9)  .0000(10)
  C10  .0232(11)  .0272(13)  .0252(12)  .0029(10)  -.0010(9)  .0028(10)
  C11  .0444(15)  .0304(15)  .0308(15)  .0070(12)  .0022(11)  .0002(11)
  C12  .0577(17)  .0417(17)  .0290(14)  .0082(14)  .0069(12)  .0005(12)
  C1'  .0260(12)  .0299(13)  .0296(13)  .0073(10)  .0028(10)  .0045(10)
  C2'  .0403(13)  .0377(15)  .0249(13)  .0149(12)  .0008(10)  .0083(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
  Cl1 C1' . 1.814(2) ?
  O1 C2 . 1.365(3) ?
  O1 C9 . 1.378(3) ?
  O2 C2 . 1.210(3) ?
  O3 C11 . 1.365(3) ?
  O3 C7 . 1.403(3) ?
  O4 C11 . 1.186(3) ?
  C2 C3 . 1.444(3) ?
  C3 C4 . 1.346(3) ?
  C3 H3A .  .950 ?
  C4 C10 . 1.454(3) ?
  C4 C1' . 1.510(3) ?
  C5 C6 . 1.375(3) ?
  C5 C10 . 1.405(3) ?
  C5 H5A .  .950 ?
  C6 C7 . 1.386(4) ?
  C6 H6A .  .950 ?
  C7 C8 . 1.372(3) ?
  C8 C9 . 1.381(3) ?
  C8 H8A .  .9500 ?
  C9 C10 . 1.396(3) ?
  C11 C12 . 1.486(3) ?
  C12 H12A .  .980 ?
  C12 H12B .  .980 ?
  C12 H12C .  .980 ?
  C1' C2' . 1.515(3) ?
  C1' H1'A . 1.000 ?
  C2' H2'A .  .980 ?
  C2' H2'B .  .980 ?
  C2' H2'C .  .980 ?
_cod_database_code 2200799