#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010216.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_2010216
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1717
_journal_page_last  1721
_publ_section_title
;
Structural Investigation of Some Lactides
;
_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
  'Bolte, M.'
  'Beck, H.'
  'Nieger, M.'
  'Egert, E.'
_chemical_formula_sum  'C13 H22 O6'
_chemical_formula_weight  274.3
_symmetry_cell_setting  monoclinic
_cell_length_a  10.8990(10)
_cell_length_b  11.0560(10)
_cell_length_c  12.174(2)
_cell_angle_alpha  90
_cell_angle_beta  99.74(2)
_cell_angle_gamma  90
_cell_volume  1445.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.260
_refine_ls_R_factor_obs  0.046
_refine_ls_wR_factor_obs  0.052
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O(1) .22450(10)
  .19880(10)
  .11750(10)
  .0410(10)
  C(2) .1551(2) .2976(2) .10020(10)
  .0340(10)
  O(2) .09440(10)
  .31450(10)
  .00910(10)
  .0550(10)
  C(3) .1563(2) .38960(10)
  .19250(10)
  .0300(10)
  O(4) .26720(10)
  .37390(10)
  .27620(10)
  .0360(10)
  C(5) .3088(2) .2632(2) .30970(10)
  .0360(10)
  O(5) .3688(2) .25250(10)
  .40030(10)
  .0650(10)
  C(6) .2855(2) .15970(10)
  .22680(10)
  .0320(10)
  C(31) .1678(2) .5162(2) .1465(2) .0460(10)
  C(32) .0406(2) .37200(10)
  .25070(10)
  .0310(10)
  O(32) .04600(10)
  .24810(10)
  .28590(10)
  .0390(10)
  C(33) -.0811(2) .3888(2) .1705(2) .0460(10)
  C(34) .0457(2) .4561(2) .3504(2) .0460(10)
  C(61) .4065(2) .09350(10)
  .21130(10)
  .0340(10)
  C(62) .5031(2) .1826(2) .1816(2) .0510(10)
  C(63) .4578(2) .0233(2) .3182(2) .0490(10)
  C(64) .3776(2) .0040(2) .11470(10)
  .0400(10)
  O(65) .28650(10)
  -.07960(10)
  .13620(10)
  .0520(10)
  C(66) .2640(2) -.1712(2) .0549(2) .0600(10)
  H(6) .2323 .1056 .2587 .038
  H(31a) .0935 .5362 .0953 .055
  H(31b) .2382 .5203 .1088 .055
  H(31c) .1788 .5724 .2074 .055
  H(33a) -.0873 .4697 .1413 .055
  H(33b) -.1466 .3750 .2127 .055
  H(33c) -.0884 .3321 .1101 .055
  H(34a) .0421 .5388 .3261 .055
  H(34b) .1206 .4431 .4030 .055
  H(34c) -.0252 .4386 .3850 .055
  H(62a) .5314 .2358 .2430 .062
  H(62b) .4674 .2294 .1177 .062
  H(62c) .5723 .1367 .1644 .062
  H(63a) .4838 .0797 .3776 .058
  H(63b) .5277 -.0247 .3061 .058
  H(63c) .3942 -.0285 .3378 .058
  H(64a) .4522 -.0388 .1065 .047
  H(64b) .3471 .0473 .0472 .047
  H(66a) .1986 -.2207 .0743 .072
  H(66b) .3364 -.2200 .0528 .072
  H(66c) .2370 -.1354 -.0170 .072
  H(32) .061(2)  .247(2)  .3507(19) .060
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) C(2) 1.325(2) no
  C(2) C(3) 1.514(2) no
  C(3) O(4) 1.453(2) no
  O(4) C(5) 1.344(2) no
  C(5) C(6) 1.518(2) no
  O(1) C(6) 1.449(2) no
  C(2) O(2) 1.206(2) no
  C(5) O(5) 1.189(2) no
  C(3) C(32) 1.559(2) no
  C(6) C(61) 1.547(2) no
  C(32) C(33) 1.519(2) no
  O(32) H(32) 0.78(2)  no
  C(61) C(63) 1.537(2) no
  C(64) O(65) 1.413(2) no
  C(3) C(31) 1.520(2) no
  C(32) O(32) 1.433(2) no
  C(32) C(34) 1.522(2) no
  C(61) C(62) 1.530(3) no
  C(61) C(64) 1.529(2) no
  O(65) C(66) 1.408(2) no
_cod_database_code 2010216