#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011653.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_2011653 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e594 _journal_page_last e595 _publ_section_title ; Conjugation and hydrogen bonding in a cucumin analogue ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Arrieta, Antonio F' 'Haglund, Kjersti Ann' 'Mostad, Arvid' _chemical_formula_moiety 'C16 H14 O3' _chemical_formula_sum 'C16 H14 O3' _chemical_formula_weight 254.27 _chemical_melting_point 363K _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.0907(14) _cell_length_b 8.0793(16) _cell_length_c 23.070(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.10(3) _cell_angle_gamma 90.00 _cell_volume 1314.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.285 _diffrn_ambient_temperature 150(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 O1 1.40232(15) .44540(14) .14142(4) .0418(3) Uani d . 1 . . O O2 1.10575(16) .49405(14) .07803(4) .0384(3) Uani d . 1 . . O O3 .51191(14) .84032(12) .07622(4) .0325(3) Uani d . 1 . . O C1 1.4325(2) .6696(2) .27951(6) .0353(4) Uani d . 1 . . C C2 1.5615(2) .6906(2) .32879(7) .0375(4) Uani d . 1 . . C C3 1.7399(2) .6205(2) .33153(7) .0394(4) Uani d . 1 . . C C4 1.7920(3) .5301(2) .28470(8) .0450(4) Uani d . 1 . . C C5 1.6644(2) .5095(2) .23531(7) .0404(4) Uani d . 1 . . C C6 1.4827(2) .57759(18) .23230(6) .0316(3) Uani d . 1 . . C C7 1.3503(2) .54835(19) .17850(6) .0326(3) Uani d . 1 . . C C8 1.1726(2) .62980(19) .16814(6) .0332(3) Uani d . 1 . . C C9 1.0554(2) .60045(18) .11708(6) .0319(3) Uani d . 1 . . C C10 .8739(2) .68233(19) .10420(7) .0334(3) Uani d . 1 . . C C11 .7644(2) .65873(19) .05353(6) .0316(3) Uani d . 1 . . C C12 .5835(2) .73296(18) .03742(6) .0309(3) Uani d . 1 . . C C13 .4577(2) .7199(2) -.01133(7) .0355(4) Uani d . 1 . . C C14 .3020(2) .8232(2) -.00273(7) .0403(4) Uani d . 1 . . C C15 .3394(2) .89405(19) .05026(7) .0357(4) Uani d . 1 . . C C16 .2361(3) 1.0122(2) .08449(9) .0455(4) Uani d . 1 . . C H1 1.307(2) .718(2) .2792(7) .044(5) Uiso d . 1 . . H H8 1.131(2) .707(2) .1959(7) .038(4) Uiso d . 1 . . H H10 .835(2) .753(2) .1332(7) .034(4) Uiso d . 1 . . H H13 .474(2) .656(2) -.0446(7) .036(4) Uiso d . 1 . . H H11 .809(2) .585(2) .0243(7) .035(4) Uiso d . 1 . . H H2 1.525(2) .751(2) .3626(7) .040(4) Uiso d . 1 . . H H3 1.834(2) .634(2) .3665(7) .040(4) Uiso d . 1 . . H H5 1.698(2) .450(2) .2035(8) .053(5) Uiso d . 1 . . H H4 1.917(3) .482(2) .2858(8) .055(5) Uiso d . 1 . . H H16A .205(3) .967(3) .1206(10) .080(7) Uiso d . 1 . . H H14 .183(3) .837(2) -.0284(8) .053(5) Uiso d . 1 . . H H16B .312(3) 1.114(3) .0962(10) .087(8) Uiso d . 1 . . H H16C .124(4) 1.056(3) .0608(12) .110(9) Uiso d . 1 . . H HO2 1.233(4) .454(3) .0931(11) .100(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 O1 .0429(6) .0475(7) .0350(6) .0133(5) .0031(5) -.0090(5) O2 .0409(6) .0432(7) .0313(6) .0093(5) .0043(5) -.0049(5) O3 .0323(6) .0322(6) .0331(5) .0026(4) .0040(4) -.0025(4) C1 .0385(9) .0360(8) .0327(8) .0021(7) .0096(6) .0006(7) C2 .0471(9) .0371(9) .0293(8) -.0044(7) .0088(7) -.0010(7) C3 .0464(10) .0368(9) .0337(8) -.0047(7) -.0019(7) .0029(7) C4 .0413(9) .0437(10) .0486(10) .0080(8) -.0024(7) -.0015(8) C5 .0432(9) .0398(9) .0382(9) .0086(7) .0040(7) -.0053(7) C6 .0381(8) .0285(8) .0289(7) .0011(6) .0062(6) .0025(6) C7 .0372(8) .0312(8) .0304(7) .0015(6) .0090(6) .0013(6) C8 .0370(8) .0340(8) .0296(8) .0057(7) .0074(6) -.0023(6) C9 .0372(8) .0304(8) .0292(7) .0019(6) .0095(6) .0015(6) C10 .0363(8) .0337(8) .0311(8) .0035(6) .0082(6) -.0010(7) C11 .0345(8) .0291(8) .0322(8) .0006(6) .0076(6) .0006(6) C12 .0354(8) .0272(7) .0312(8) .0002(6) .0093(6) -.0006(6) C13 .0385(9) .0375(9) .0308(8) -.0008(7) .0044(6) -.0023(7) C14 .0342(9) .0472(10) .0388(9) .0034(7) .0006(7) -.0008(7) C15 .0312(8) .0358(8) .0406(9) .0021(6) .0062(6) .0021(7) C16 .0425(10) .0459(11) .0495(11) .0093(8) .0112(8) -.0036(9) 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 C7 . 1.2754(18) yes O2 C9 . 1.3217(17) yes O2 HO2 . .99(3) no O3 C15 . 1.3738(18) yes O3 C12 . 1.3812(17) yes C1 C2 . 1.392(2) yes C1 C6 . 1.396(2) yes C1 H1 . .968(17) no C2 C3 . 1.381(2) yes C2 H2 . .978(17) no C3 C4 . 1.386(2) yes C3 H3 . .996(16) no C4 C5 . 1.388(2) yes C4 H4 . .965(19) no C5 C6 . 1.395(2) yes C5 H5 . .930(19) no C6 C7 . 1.494(2) yes C7 C8 . 1.419(2) yes C8 C9 . 1.388(2) yes C8 H8 . .961(17) no C9 C10 . 1.450(2) yes C10 C11 . 1.346(2) yes C10 H10 . .942(16) no C11 C12 . 1.429(2) yes C11 H11 . .977(16) no C12 C13 . 1.363(2) yes C13 C14 . 1.414(2) yes C13 H13 . .942(16) no C14 C15 . 1.351(2) yes C14 H14 . .984(18) no C15 C16 . 1.481(2) yes C16 H16A . .96(2) no C16 H16B . 1.00(3) no C16 H16C . .98(3) no