data_2008444
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
 7-Hydroxy-4-(4-methoxyphenyl)-3,4-dihydrocoumarin
;
loop_
_publ_author_name
  'K. Rajalakshmi'
  'Niveta Jain'
  'S. Deepthi'
  'H.G. Krishnamurthy'
  'Vasantha Pattabhi'
_chemical_formula_sum  'C16 H14 O4'
_chemical_formula_weight  270.27
_chemical_melting_point  178\%
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  7.669(5)
_cell_length_b  12.402(8)
_cell_length_c  27.204(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2587(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.388
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0699
_refine_ls_wR_factor_obs  .1918
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
  HO1  .098(4)  .101(2)  .3485(9)  .061(7) Uiso d . 1 . H
  H2  .226(3)  .1774(18)  .2796(8)  .048(6) Uiso d . 1 . H
  H3  .238(3)  .1650(18)  .1963(8)  .052(6) Uiso d . 1 . H
  H6  .016(4)  -.127(2)  .2841(9)  .059(7) Uiso d . 1 . H
  H81  -.003(4)  -.081(2)  .0827(9)  .062(7) Uiso d . 1 . H
  H82  -.116(3)  -.0231(19)  .1225(9)  .052(6) Uiso d . 1 . H
  H9  .242(3)  -.0365(17)  .1242(8)  .044(6) Uiso d . 1 . H
  H11  -.053(3)  .1848(19)  .1425(9)  .052(6) Uiso d . 1 . H
  H12  -.064(3)  .3411(19)  .0932(8)  .052(6) Uiso d . 1 . H
  H14  .330(3)  .231(2)  .0098(9)  .056(7) Uiso d . 1 . H
  H15  .340(3)  .0720(18)  .0579(8)  .049(6) Uiso d . 1 . H
  H161  .195(4)  .476(2)  -.0309(9)  .061(7) Uiso d . 1 . H
  H162  .190(4)  .352(2)  -.0462(10)  .072(8) Uiso d . 1 . H
  H163  .346(5)  .411(3)  -.0114(11)  .089(10) Uiso d . 1 . H
  O1  .0952(2)  .03291(13)  .34062(6)  .0588(5) Uani d . 1 . O
  O2  .0217(2)  -.16396(11)  .19355(5)  .0539(4) Uani d . 1 . O
  O3  -.0769(3)  -.25096(13)  .12930(6)  .0634(5) Uani d . 1 . O
  O4  .1083(2)  .39345(12)  .02098(6)  .0558(5) Uani d . 1 . O
  C1  .1145(3)  .0291(2)  .29078(8)  .0473(5) Uani d . 1 . C
  C2  .1854(3)  .1146(2)  .26387(8)  .0499(5) Uani d . 1 . C
  C3  .1953(3)  .1083(2)  .21348(8)  .0487(5) Uani d . 1 . C
  C4  .1387(2)  .0182(2)  .18769(7)  .0442(5) Uani d . 1 . C
  C5  .0752(3)  -.0662(2)  .21573(8)  .0447(5) Uani d . 1 . C
  C6  .0623(3)  -.0638(2)  .26631(8)  .0489(5) Uani d . 1 . C
  C7  -.0246(3)  -.1671(2)  .14563(8)  .0495(5) Uani d . 1 . C
  C8  -.0102(3)  -.0645(2)  .11689(8)  .0505(5) Uani d . 1 . C
  C9  .1440(3)  .0063(2)  .13221(7)  .0453(5) Uani d . 1 . C
  C10  .1413(3)  .1121(2)  .10380(7)  .0444(5) Uani d . 1 . C
  C11  .0208(3)  .1928(2)  .11411(8)  .0508(5) Uani d . 1 . C
  C12  .0151(3)  .2861(2)  .08666(8)  .0515(5) Uani d . 1 . C
  C13  .1268(3)  .2996(2)  .04687(7)  .0447(5) Uani d . 1 . C
  C14  .2475(3)  .2204(2)  .03606(8)  .0529(6) Uani d . 1 . C
  C15  .2542(3)  .1277(2)  .06492(8)  .0515(5) Uani d . 1 . C
  C16  .2148(4)  .4080(2)  -.02130(9)  .0640(7) Uani d . 1 . C
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  .0679(10)  .0613(10)  .0474(9)  .0044(8)  -.0029(7)  -.0012(7)
  O2  .0665(10)  .0447(8)  .0505(8)  -.0042(7)  -.0013(7)  .0020(6)
  O3  .0782(12)  .0530(10)  .0590(10)  -.0127(8)  -.0021(8)  -.0039(7)
  O4  .0633(10)  .0495(9)  .0546(9)  .0014(7)  .0074(7)  .0046(6)
  C1  .0430(11)  .0534(11)  .0454(11)  .0079(9)  -.0036(8)  .0001(9)
  C2  .0443(11)  .0492(11)  .0562(12)  -.0007(9)  -.0056(9)  -.0059(9)
  C3  .0405(10)  .0490(11)  .0566(12)  -.0032(8)  .0012(8)  .0024(9)
  C4  .0364(10)  .0471(11)  .0489(11)  .0039(8)  .0009(8)  .0023(8)
  C5  .0418(10)  .0431(10)  .0491(11)  .0028(8)  -.0018(8)  .0005(8)
  C6  .0467(12)  .0481(11)  .0520(12)  .0024(9)  -.0007(9)  .0054(8)
  C7  .0487(11)  .0476(11)  .0524(11)  -.0006(9)  .0028(9)  -.0023(9)
  C8  .0542(12)  .0493(12)  .0480(11)  .0013(9)  -.0033(9)  .0004(9)
  C9  .0406(10)  .0462(11)  .0490(11)  .0043(8)  .0041(8)  .0002(8)
  C10  .0419(10)  .0457(11)  .0455(10)  .0012(8)  .0017(8)  -.0013(8)
  C11  .0471(11)  .0554(12)  .0498(11)  .0045(9)  .0106(9)  .0028(9)
  C12  .0509(12)  .0499(12)  .0538(12)  .0099(9)  .0067(10)  -.0022(9)
  C13  .0484(11)  .0425(10)  .0433(10)  -.0046(8)  -.0015(8)  -.0025(8)
  C14  .0546(12)  .0551(12)  .0488(11)  -.0002(10)  .0133(9)  .0020(9)
  C15  .0509(12)  .0504(11)  .0532(11)  .0092(9)  .0095(9)  -.0029(9)
  C16  .075(2)  .0609(14)  .0559(13)  .0003(12)  .0089(11)  .0126(10)
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 C1 . 1.365(3) yes
  O2 C7 . 1.352(3) yes
  O2 C5 . 1.415(3) ?
  O3 C7 . 1.200(3) yes
  O4 C13 . 1.368(3) yes
  O4 C16 . 1.422(3) yes
  C1 C6 . 1.389(3) ?
  C1 C2 . 1.399(3) ?
  C2 C3 . 1.375(3) ?
  C3 C4 . 1.390(3) ?
  C4 C5 . 1.383(3) ?
  C4 C9 . 1.517(3) ?
  C5 C6 . 1.380(3) ?
  C7 C8 . 1.497(3) ?
  C8 C9 . 1.531(3) ?
  C9 C10 . 1.522(3) yes
  C10 C15 . 1.380(3) ?
  C10 C11 . 1.391(3) ?
  C11 C12 . 1.378(3) ?
  C12 C13 . 1.391(3) ?
  C13 C14 . 1.381(3) ?
  C14 C15 . 1.393(3) ?