data_2010231
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  2019
_journal_page_last  2022
loop_
_publ_author_name
  'Stomberg, R.'
  'Ibrahim, W.'
  'Li, S.'
  'Lundquist, K.'
  'Westermark, U.'
_chemical_formula_moiety  'C17 H16 O5'
_chemical_formula_sum  'C17 H16 O5'
_chemical_formula_weight  300.31
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  10.113(2)
_cell_length_b  10.546(2)
_cell_length_c  8.6180(10)
_cell_angle_alpha  105.64(2)
_cell_angle_beta  102.10(2)
_cell_angle_gamma  113.63(2)
_cell_volume  756.5(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.318
_refine_ls_R_factor_obs  0.042
_refine_ls_wR_factor_obs  0.053
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C(1) .3714(2) .2439(2) .2784(3)
  C(2) .2291(3) .1849(3) .1515(3)
  C(3) .2019(3) .1157(3) -.0206(3)
  C(4) .3183(3) .1059(3) -.0699(3)
  C(5) .4617(3) .1644(3) .0525(3)
  C(6) .4874(3) .2321(3) .2235(3)
  C(7) .1651(5) -.0085(6) -.3708(5)
  C(8) .3868(3) .3062(3) .4589(3)
  C(9) .5102(2) .3696(3) .6040(3)
  C(10) .5051(3) .4253(2) .7769(3)
  C(11) .7314(2) .3408(3) .6759(3)
  C(12) .8905(3) .4153(3) .7308(3)
  C(13) .9705(5) .3547(7) .8109(4)
  C(14) .8920(8) .2248(7) .8324(6)
  C(15) .7380(6) .1518(5) .7757(5)
  C(16) .6552(4) .2076(3) .6966(4)
  C(17) 1.1185(4) .6140(7) .7380(8)
  O(1) .3047(2) .0398(2) -.2371(2)
  O(2) .6561(2) .4038(2) .5987(2)
  O(3) .3691(2) .3968(2) .7814(2)
  O(4) .6242(2) .4933(2) .9065(2)
  O(5) .9545(2) .5438(2) .7033(3)
  H(C2) .151(3) .196(3) .190(3)
  H(C3) .102(3) .077(3) -.100(3)
  H(C5) .542(3) .157(3) .014(4)
  H(C6) .583(3) .271(3) .302(3)
  H1(C7) .187(4) -.046(4) -.480(5)
  H2(C7) .086(4) -.091(3) -.360(4)
  H3(C7) .127(6) .055(6) -.367(7)
  H(C8) .296(3) .301(2) .475(3)
  H(C13) 1.073(4) .416(4) .838(5)
  H(C14) .942(5) .175(5) .889(6)
  H(C15) .684(5) .053(5) .794(5)
  H(C16) .541(4) .158(3) .656(4)
  H1(C17) 1.141(5) .538(5) .663(6)
  H2(C17) 1.133(6) .698(6) .698(7)
  H3(C17) 1.162(5) .644(5) .847(6)
  H(O3) .380(3) .448(4) .908(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C(1) C(8) . . 1.463(3) yes
  C(4) O(1) . . 1.370(3) yes
  C(7) O(1) . . 1.417(4) yes
  C(8) C(9) . . 1.339(3) yes
  C(9) C(10) . . 1.467(3) yes
  C(9) O(2) . . 1.386(3) yes
  C(10) O(3) . . 1.297(3) yes
  C(10) O(4) . . 1.234(3) yes
  C(11) O(2) . . 1.377(3) yes
  C(12) O(5) . . 1.359(3) yes
  C(17) O(5) . . 1.441(4) yes
  C(1) C(2) . . 1.382(3) no
  C(1) C(6) . . 1.391(3) no
  C(2) C(3) . . 1376(4) no
  C(3) C(4) . . 1.364(4) no
  C(4) C(5) . . 1.373(3) no
  C(11) C(12) . . 1.378(3) no
  C(11) C(16) . . 1.386(4) no
  C(12) C(13) . . 1.399(5) no
  C(13) C(14) . . 1.367(6) no
  C(14) C(15) . . 1.332(6) no
  C(15) C(16) . . 1.373(4) no