data_2200460
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o669
_journal_page_last  o671
_publ_section_title
;
Ethyl 2-trans-cinnamonylacetoacetate
;
loop_
_publ_author_name
  'Arrieta, Antonio F. '
  'Arvid Mostad'
_chemical_name_common  '2-trans-cinnamonyl-acetoacetic acid'
_chemical_formula_moiety  'C15 H16 O4'
_chemical_formula_sum  'C15 H16 O4'
_chemical_formula_iupac  'C15 H16 O4'
_chemical_formula_weight  260.28
_chemical_melting_point  45
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n n 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
_cell_length_a  21.698(4)
_cell_length_b  7.3390(15)
_cell_length_c  8.6380(17)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1375.5(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.257
_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
  C4  .54666(6)  .30193(18)  .76650(17)  .0281(3) Uani d . 1 . . C
  O1  .43932(5)  .18041(16)  .90040(12)  .0424(3) Uani d . 1 . . O
  O2  .54340(5)  .29967(15)  .91770(12)  .0377(2) Uani d . 1 . . O
  C2  .44083(6)  .18612(18)  .75416(17)  .0303(3) Uani d . 1 . . C
  C3  .49602(6)  .24780(18)  .67582(18)  .0267(3) Uani d . 1 . . C
  C6  .65241(6)  .41141(19)  .79130(17)  .0311(3) Uani d . 1 . . C
  C5  .60448(6)  .36803(18)  .70073(16)  .0290(3) Uani d . 1 . . C
  C7  .71294(7)  .47571(18)  .73952(18)  .0319(3) Uani d . 1 . . C
  C1  .38516(7)  .1190(2)  .6689(2)  .0358(3) Uani d . 1 . . C
  C10  .82952(8)  .6003(2)  .6492(3)  .0489(4) Uani d . 1 . . C
  C8  .72895(8)  .4860(3)  .5835(2)  .0445(4) Uani d . 1 . . C
  C12  .75629(8)  .5312(2)  .8491(2)  .0435(4) Uani d . 1 . . C
  C9  .78637(9)  .5492(3)  .5391(3)  .0557(5) Uani d . 1 . . C
  C11  .81407(8)  .5933(3)  .8036(3)  .0508(5) Uani d . 1 . . C
  O4  .44910(4)  .31302(13)  .43790(11)  .0308(2) Uani d . 1 . . O
  O3  .54393(4)  .19264(14)  .43011(12)  .0344(2) Uani d . 1 . . O
  C14  .44371(7)  .2908(2)  .27055(18)  .0345(3) Uani d . 1 . . C
  C13  .50018(6)  .24626(17)  .50386(17)  .0260(3) Uani d . 1 . . C
  H8  .6985(12)  .452(3)  .501(3)  .074(7) Uiso d . 1 . . H
  H5  .6058(7)  .377(2)  .5859(19)  .026(4) Uiso d . 1 . . H
  H14B  .4419(8)  .161(3)  .250(2)  .035(4) Uiso d . 1 . . H
  H14A  .4806(8)  .345(2)  .223(2)  .038(4) Uiso d . 1 . . H
  H1C  .3631(9)  .221(3)  .625(2)  .045(5) Uiso d . 1 . . H
  H12  .7451(9)  .526(3)  .951(3)  .049(5) Uiso d . 1 . . H
  H1A  .3583(11)  .053(3)  .735(3)  .063(6) Uiso d . 1 . . H
  H9  .7968(10)  .543(3)  .419(3)  .066(6) Uiso d . 1 . . H
  C15  .38452(9)  .3814(3)  .2225(2)  .0466(4) Uani d . 1 . . C
  H15C  .3873(10)  .511(3)  .244(3)  .062(6) Uiso d . 1 . . H
  H6  .6492(7)  .4027(19)  .9022(19)  .022(3) Uiso d . 1 . . H
  H15B  .3481(10)  .326(3)  .281(2)  .058(6) Uiso d . 1 . . H
  H10  .8709(10)  .640(3)  .617(2)  .049(5) Uiso d . 1 . . H
  H11  .8433(10)  .633(3)  .882(3)  .060(6) Uiso d . 1 . . H
  H1B  .3938(9)  .039(3)  .582(2)  .051(5) Uiso d . 1 . . H
  H15A  .3773(10)  .370(3)  .101(3)  .060(6) Uiso d . 1 . . H
  H2  .4992(12)  .255(3)  .938(3)  .080(8) 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
  C4  .0276(6)  .0258(6)  .0309(6)  .0030(5)  .0003(5)  -.0003(5)
  O1  .0383(6)  .0518(7)  .0373(6)  -.0041(5)  .0098(5)  .0029(5)
  O2  .0348(5)  .0486(6)  .0296(5)  -.0033(5)  .0003(4)  .0004(5)
  C2  .0290(6)  .0269(6)  .0350(7)  .0015(5)  .0059(6)  .0006(5)
  C3  .0257(6)  .0225(6)  .0320(6)  .0021(5)  .0022(5)  .0000(5)
  C6  .0303(7)  .0288(6)  .0343(7)  .0022(5)  -.0005(6)  .0003(6)
  C5  .0270(7)  .0267(6)  .0333(7)  .0015(5)  .0008(5)  .0009(5)
  C7  .0283(7)  .0271(7)  .0404(8)  .0036(5)  -.0031(6)  -.0001(6)
  C1  .0278(7)  .0343(7)  .0452(8)  -.0037(6)  .0057(6)  .0012(7)
  C10  .0267(8)  .0424(9)  .0777(12)  -.0027(7)  .0051(8)  .0064(8)
  C8  .0370(8)  .0527(9)  .0439(8)  -.0039(7)  .0028(7)  -.0077(7)
  C12  .0374(8)  .0486(10)  .0444(8)  -.0040(7)  -.0075(7)  .0052(7)
  C9  .0439(9)  .0635(11)  .0596(11)  -.0082(9)  .0156(8)  -.0057(9)
  C11  .0332(8)  .0457(9)  .0734(13)  -.0051(7)  -.0155(8)  .0077(8)
  O4  .0288(5)  .0349(5)  .0288(5)  .0034(4)  .0003(4)  -.0018(4)
  O3  .0269(5)  .0436(6)  .0326(5)  .0027(4)  .0031(4)  -.0041(4)
  C14  .0350(7)  .0399(8)  .0286(7)  .0012(6)  .0001(6)  -.0022(6)
  C13  .0233(6)  .0235(6)  .0312(6)  -.0016(5)  .0009(5)  -.0009(5)
  C15  .0508(10)  .0535(10)  .0355(8)  .0143(8)  -.0076(7)  -.0009(8)
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
  C4 O2 . 1.3081(18) y
  C4 C3 . 1.4066(19) y
  C4 C5 . 1.4601(18) y
  O1 C2 . 1.2643(18) y
  O1 H2 . 1.45(3) y
  O2 H2 . 1.03(3) y
  C2 C3 . 1.4481(19) y
  C2 C1 . 1.498(2) y
  C3 C13 . 1.4882(18) y
  C6 C5 . 1.3398(19) y
  C6 C7 . 1.466(2) y
  C6 H6 .  .963(16) n
  C5 H5 .  .994(16) n
  C7 C8 . 1.394(2) n
  C7 C12 . 1.395(2) n
  C1 H1C .  .96(2) n
  C1 H1A .  .95(2) n
  C1 H1B .  .97(2) n
  C10 C11 . 1.376(3) n
  C10 C9 . 1.386(3) n
  C10 H10 .  .98(2) n
  C8 C9 . 1.384(2) n
  C8 H8 . 1.00(3) n
  C12 C11 . 1.391(2) n
  C12 H12 .  .92(2) n
  C9 H9 . 1.06(2) n
  C11 H11 .  .97(2) n
  O4 C13 . 1.3390(16) y
  O4 C14 . 1.4594(18) y
  O3 C13 . 1.2091(17) y
  C14 C15 . 1.505(2) y
  C14 H14B .  .972(18) n
  C14 H14A .  .986(18) n
  C15 H15C .  .97(2) n
  C15 H15B . 1.02(2) n
  C15 H15A . 1.07(2) n