#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011829.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_2011829 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 286 _journal_page_last 288 _publ_section_title ; Two natural products from the algae Laurencia scoparia ; loop_ _publ_author_name 'Suescun, Leopoldo' "Mombr\'u, Alvaro W." "Mariezcurrena, Ra\'ul A." 'Davyt, Danilo' "Fern\'andez, Rafael" 'Manta, Eduardo' _chemical_name_common ; ma\'ilione ; _chemical_formula_moiety 'C14 H19 Br O2' _chemical_formula_sum 'C14 H19 Br O2' _chemical_formula_weight 299.20 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' 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' _cell_length_a 9.9411(16) _cell_length_b 18.0364(14) _cell_length_c 7.3758(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1322.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _exptl_crystal_density_diffrn 1.503 _diffrn_ambient_temperature 273(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 Br8 .05566(9) .34591(4) .13905(10) .0713(3) Uani d . 1 . . Br O3 -.0630(6) -.0922(3) -.1194(7) .0851(16) Uani d . 1 . . O O9 .0501(7) .2535(2) .5094(6) .0733(16) Uani d . 1 . . O H9 .0600 .2984 .5194 .110 Uiso calc R 1 . . H C1 .1285(7) .0459(3) .1051(8) .0520(17) Uani d . 1 . . C H1 .2181 .0528 .1374 .062 Uiso calc R 1 . . H C2 .0967(9) -.0168(4) .0189(9) .063(2) Uani d . 1 . . C H2 .1655 -.0498 -.0092 .076 Uiso calc R 1 . . H C3 -.0372(9) -.0358(4) -.0322(8) .061(2) Uani d . 1 . . C C4 -.1442(8) .0159(4) .0287(10) .0599(19) Uani d . 1 . . C H4A -.1733 .0022 .1497 .072 Uiso calc R 1 . . H H4B -.2210 .0120 -.0518 .072 Uiso calc R 1 . . H C5 -.0934(7) .0960(3) .0300(9) .0540(18) Uani d . 1 . . C H5A -.1649 .1284 .0715 .065 Uiso calc R 1 . . H H5B -.0701 .1106 -.0927 .065 Uiso calc R 1 . . H C6 .0305(6) .1060(3) .1536(8) .0438(15) Uani d . 1 . . C C7 .0991(6) .1854(3) .1231(8) .0442(15) Uani d . 1 . . C C71 .1309(9) .1966(4) -.0788(9) .065(2) Uani d . 1 . . C H71A .1913 .2378 -.0926 .098 Uiso calc R 1 . . H H71B .0491 .2065 -.1437 .098 Uiso calc R 1 . . H H71C .1721 .1526 -.1264 .098 Uiso calc R 1 . . H C72 .2312(8) .1901(4) .2275(11) .062(2) Uani d . 1 . . C H72A .2656 .2397 .2212 .093 Uiso calc R 1 . . H H72B .2953 .1565 .1752 .093 Uiso calc R 1 . . H H72C .2160 .1769 .3520 .093 Uiso calc R 1 . . H C8 -.0046(7) .2432(4) .1848(7) .0489(18) Uani d . 1 . . C H8 -.0846 .2356 .1096 .059 Uiso calc R 1 . . H C9 -.0516(8) .2386(3) .3813(8) .0559(17) Uani d . 1 . . C H9A -.1253 .2739 .3994 .067 Uiso calc R 1 . . H C10 -.1037(8) .1606(3) .4162(9) .0600(18) Uani d . 1 . . C H10A -.1188 .1547 .5453 .072 Uiso calc R 1 . . H H10B -.1897 .1549 .3558 .072 Uiso calc R 1 . . H C11 -.0116(7) .1003(3) .3532(9) .0473(16) Uani d . 1 . . C C12 .0263(8) .0448(4) .4605(9) .065(2) Uani d . 1 . . C H12A -.0046 .0425 .5794 .078 Uiso calc R 1 . . H H12B .0837 .0082 .4166 .078 Uiso calc R 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 Br8 .1013(6) .0493(4) .0632(4) -.0078(4) -.0029(5) .0114(4) O3 .124(5) .063(3) .069(3) -.017(3) -.012(4) -.014(3) O9 .124(5) .048(2) .047(2) .004(4) -.016(3) -.001(2) C1 .053(4) .057(4) .046(4) .011(4) .003(4) -.005(3) C2 .074(6) .057(4) .059(4) .003(4) .003(4) -.007(4) C3 .093(6) .048(4) .042(3) -.024(5) -.011(4) -.005(3) C4 .057(5) .062(4) .061(4) -.012(4) -.005(4) -.006(4) C5 .057(5) .050(3) .055(4) -.002(3) -.010(4) -.006(3) C6 .049(4) .045(3) .038(3) .001(3) .002(4) -.002(3) C7 .044(4) .054(3) .035(3) -.005(3) -.002(3) .005(3) C71 .084(6) .069(4) .043(3) -.008(5) .015(4) -.005(3) C72 .062(5) .057(4) .066(4) -.013(4) -.009(4) -.002(4) C8 .055(4) .055(4) .037(3) .007(3) -.004(3) .001(3) C9 .073(5) .042(3) .053(4) .006(4) .012(5) .004(3) C10 .074(5) .053(4) .053(3) .003(4) .021(4) -.003(3) C11 .061(4) .043(3) .037(3) -.010(3) -.009(4) .002(3) C12 .090(6) .056(4) .051(4) -.010(4) -.005(4) .005(3) 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 Br8 C8 . 1.975(7) ? O3 C3 . 1.231(7) ? O9 C9 . 1.409(8) ? O9 H9 . .82 ? C1 C2 . 1.335(9) ? C1 C6 . 1.501(9) ? C1 H1 . .93 ? C2 C3 . 1.426(11) ? C2 H2 . .93 ? C3 C4 . 1.484(10) ? C4 C5 . 1.531(9) ? C4 H4A . .97 ? C4 H4B . .97 ? C5 C6 . 1.543(9) ? C5 H5A . .97 ? C5 H5B . .97 ? C6 C11 . 1.534(9) ? C6 C7 . 1.602(9) ? C7 C72 . 1.525(10) ? C7 C8 . 1.535(9) ? C7 C71 . 1.536(9) ? C71 H71A . .96 ? C71 H71B . .96 ? C71 H71C . .96 ? C72 H72A . .96 ? C72 H72B . .96 ? C72 H72C . .96 ? C8 C9 . 1.525(8) ? C8 H8 . .98 ? C9 C10 . 1.522(9) ? C9 H9A . .98 ? C10 C11 . 1.495(9) ? C10 H10A . .97 ? C10 H10B . .97 ? C11 C12 . 1.332(9) ? C12 H12A . .93 ? C12 H12B . .93 ? _cod_database_code 2011829