#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011830.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_2011830 _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 'isorigidol' _chemical_formula_moiety 'C15 H23 Br O2' _chemical_formula_sum 'C15 H23 Br O2' _chemical_formula_weight 315.25 _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 11.872(5) _cell_length_b 11.897(4) _cell_length_c 21.575(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3047.2(17) _cell_formula_units_Z 8 _cell_measurement_temperature 273(2) _exptl_crystal_density_diffrn 1.374 _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 Br8A .58034(5) .47646(5) .53216(3) .05415(18) Uani d . 1 . . Br O3A .4047(3) 1.0610(3) .62965(18) .0606(11) Uani d . 1 . . O H3A .3891 .9966 .6403 .091 Uiso calc R 1 . . H O9A .6136(3) .6019(3) .40352(15) .0513(10) Uani d . 1 . . O H9A .6338 .5360 .4037 .077 Uiso calc R 1 . . H C1A .6465(4) .9110(4) .6057(2) .0428(13) Uani d . 1 . . C H1A .7082 .8875 .6289 .051 Uiso calc R 1 . . H C2A .5969(4) 1.0066(4) .6217(2) .0446(14) Uani d . 1 . . C H2A .6250 1.0439 .6564 .053 Uiso calc R 1 . . H C3A .5005(4) 1.0589(4) .5890(2) .0425(13) Uani d . 1 . . C C31A .5238(6) 1.1842(4) .5752(3) .0680(18) Uani d . 1 . . C H31A .4624 1.2148 .5517 .102 Uiso calc R 1 . . H H31B .5922 1.1909 .5518 .102 Uiso calc R 1 . . H H31C .5312 1.2246 .6135 .102 Uiso calc R 1 . . H C4A .4739(4) .9967(4) .5284(2) .0439(13) Uani d . 1 . . C H4A .3975 1.0138 .5156 .053 Uiso calc R 1 . . H H4B .5247 1.0221 .4961 .053 Uiso calc R 1 . . H C5A .4866(4) .8702(4) .5372(2) .0359(11) Uani d . 1 . . C H5A .4628 .8320 .4997 .043 Uiso calc R 1 . . H H5B .4381 .8457 .5707 .043 Uiso calc R 1 . . H C6A .6094(4) .8373(4) .5520(2) .0323(11) Uani d . 1 . . C C7A .6196(4) .7094(4) .57085(19) .0362(12) Uani d . 1 . . C C71A .5430(5) .6826(5) .6264(2) .0523(15) Uani d . 1 . . C H71A .5602 .6088 .6418 .078 Uiso calc R 1 . . H H71B .4656 .6852 .6135 .078 Uiso calc R 1 . . H H71C .5553 .7369 .6586 .078 Uiso calc R 1 . . H C72A .7412(4) .6803(5) .5899(2) .0508(15) Uani d . 1 . . C H72A .7558 .7091 .6307 .076 Uiso calc R 1 . . H H72B .7929 .7135 .5610 .076 Uiso calc R 1 . . H H72C .7507 .6002 .5899 .076 Uiso calc R 1 . . H C8A .5832(5) .6394(4) .51380(19) .0387(12) Uani d . 1 . . C H8A .5065 .6621 .5028 .046 Uiso calc R 1 . . H C9A .6568(4) .6577(4) .4577(2) .0396(12) Uani d . 1 . . C H9C .7338 .6324 .4662 .047 Uiso calc R 1 . . H C10A .6567(5) .7810(4) .4408(2) .0487(14) Uani d . 1 . . C H10A .5832 .8008 .4245 .058 Uiso calc R 1 . . H H10B .7117 .7937 .4083 .058 Uiso calc R 1 . . H C11A .6835(4) .8573(4) .4952(2) .0417(13) Uani d . 1 . . C C12A .7624(5) .9339(5) .4917(3) .0620(17) Uani d . 1 . . C H12A .8034 .9425 .4552 .074 Uiso calc R 1 . . H H12B .7774 .9798 .5256 .074 Uiso calc R 1 . . H Br8B .79350(5) .20618(6) .28625(3) .0665(2) Uani d . 1 . . Br O9B .6791(3) .3822(3) .3761(2) .0606(11) Uani d . 1 . . O H9B .7452 .3751 .3659 .091 Uiso calc R 1 . . H O3B .1961(3) .1328(4) .17553(13) .0518(10) Uani d . 1 . . O H3B .2581 .1164 .1615 .078 Uiso calc R 1 . . H C1B .3628(4) .0498(4) .2968(2) .0405(13) Uani d . 1 . . C H1B .3908 -.0166 .3135 .049 Uiso calc R 1 . . H C2B .2651(4) .0448(4) .2689(2) .0414(13) Uani d . 1 . . C H2B .2315 -.0254 .2649 .050 Uiso calc R 1 . . H C3B .2037(4) .1436(5) .2432(2) .0449(13) Uani d . 1 . . C C31B .0816(4) .1442(6) .2649(2) .0638(17) Uani d . 1 . . C H31D .0459 .2126 .2517 .096 Uiso calc R 1 . . H H31E .0793 .1393 .3093 .096 Uiso calc R 1 . . H H31F .0426 .0811 .2473 .096 Uiso calc R 1 . . H C4B .2624(4) .2528(5) .2597(2) .0449(14) Uani d . 1 . . C H4C .2414 .2749 .3014 .054 Uiso calc R 1 . . H H4D .2382 .3115 .2316 .054 Uiso calc R 1 . . H C5B .3908(4) .2400(4) .2559(2) .0384(12) Uani d . 1 . . C H5C .4261 .3123 .2634 .046 Uiso calc R 1 . . H H5D .4117 .2155 .2146 .046 Uiso calc R 1 . . H C6B .4339(4) .1537(4) .30408(19) .0322(11) Uani d . 1 . . C C7B .5630(4) .1234(4) .2932(2) .0365(11) Uani d . 1 . . C C71B .5808(5) .0801(4) .2262(2) .0471(13) Uani d . 1 . . C H71D .6536 .0452 .2230 .071 Uiso calc R 1 . . H H71E .5766 .1420 .1977 .071 Uiso calc R 1 . . H H71F .5235 .0261 .2162 .071 Uiso calc R 1 . . H C72B .5992(4) .0296(4) .3382(2) .0484(13) Uani d . 1 . . C H72D .6799 .0260 .3398 .073 Uiso calc R 1 . . H H72E .5700 -.0411 .3240 .073 Uiso calc R 1 . . H H72F .5703 .0454 .3788 .073 Uiso calc R 1 . . H C8B .6325(4) .2310(4) .3044(2) .0405(12) Uani d . 1 . . C H8B .6048 .2889 .2759 .049 Uiso calc R 1 . . H C9B .6225(4) .2765(5) .3699(2) .0443(13) Uani d . 1 . . C H9D .6524 .2222 .3998 .053 Uiso calc R 1 . . H C10B .4989(4) .3010(5) .3835(2) .0464(14) Uani d . 1 . . C H10C .4912 .3200 .4271 .056 Uiso calc R 1 . . H H10D .4757 .3660 .3596 .056 Uiso calc R 1 . . H C11B .4211(4) .2042(4) .36888(19) .0373(11) Uani d . 1 . . C C12B .3443(4) .1731(5) .4090(2) .0545(16) Uani d . 1 . . C H12C .3377 .2107 .4467 .065 Uiso calc R 1 . . H H12D .2965 .1135 .3999 .065 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 Br8A .0738(4) .0342(3) .0544(3) .0041(3) -.0034(3) .0022(3) O3A .056(3) .055(2) .071(3) .018(2) .017(2) -.003(2) O9A .066(3) .051(2) .0367(18) -.003(2) -.0029(19) -.0173(18) C1A .035(3) .046(3) .047(3) .003(3) -.006(3) -.008(3) C2A .042(3) .045(3) .047(3) -.002(3) .001(3) -.014(2) C3A .044(3) .029(3) .054(3) .006(3) .010(3) .000(3) C31A .086(5) .034(3) .084(4) -.006(4) -.005(4) -.002(3) C4A .042(3) .043(3) .047(3) .010(3) -.005(3) .000(3) C5A .037(3) .030(3) .041(3) .001(2) -.006(2) -.009(3) C6A .031(3) .031(3) .036(2) -.003(2) -.002(2) -.005(2) C7A .038(3) .044(3) .027(2) .008(3) -.004(2) .002(2) C71A .070(4) .049(3) .038(3) .000(3) .006(3) -.003(3) C72A .051(3) .056(4) .046(3) .022(3) -.015(3) -.007(3) C8A .047(3) .032(3) .037(3) .002(3) .002(2) .001(2) C9A .037(3) .044(3) .038(3) .000(3) .004(2) -.012(2) C10A .071(4) .041(3) .034(2) -.007(3) .014(3) -.002(2) C11A .039(3) .034(3) .051(3) .001(3) .007(2) -.002(3) C12A .059(4) .056(4) .071(4) -.012(4) .018(3) -.011(3) Br8B .0401(3) .0769(5) .0825(4) -.0080(4) .0145(3) -.0286(4) O9B .047(2) .052(2) .083(3) -.022(2) .018(2) -.031(2) O3B .045(2) .077(3) .0330(17) -.002(2) -.0003(17) -.0043(19) C1B .048(3) .033(3) .041(3) -.010(3) -.006(3) .009(2) C2B .047(3) .039(3) .038(3) -.012(3) -.001(2) -.003(2) C3B .038(3) .063(4) .033(3) -.002(3) .000(2) -.008(3) C31B .041(3) .100(5) .051(3) .000(4) .009(3) -.007(3) C4B .044(3) .045(3) .046(3) .007(3) -.006(2) .003(3) C5B .042(3) .034(3) .039(2) .000(3) -.007(2) .005(2) C6B .036(3) .026(2) .035(2) -.009(2) -.001(2) .006(2) C7B .042(3) .028(2) .040(3) -.002(2) .000(2) -.004(2) C71B .056(3) .042(3) .043(3) .003(3) .007(3) -.009(2) C72B .052(3) .037(3) .057(3) .007(3) -.013(3) .004(3) C8B .037(3) .038(3) .047(3) -.005(3) .007(2) -.008(2) C9B .038(3) .047(3) .049(3) -.004(3) -.001(2) -.013(3) C10B .047(3) .054(4) .038(3) -.018(3) .012(2) -.016(3) C11B .037(3) .037(3) .037(2) -.004(3) .002(2) .002(2) C12B .056(3) .067(4) .041(3) -.023(3) .008(3) -.001(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 Br8A C8A . 1.978(5) ? O3A C3A . 1.437(6) ? O3A H3A . .82 ? O9A C9A . 1.438(5) ? O9A H9A . .82 ? C1A C2A . 1.327(7) ? C1A C6A . 1.517(6) ? C1A H1A . .93 ? C2A C3A . 1.482(7) ? C2A H2A . .93 ? C3A C4A . 1.535(7) ? C3A C31A . 1.544(7) ? C31A H31A . .96 ? C31A H31B . .96 ? C31A H31C . .96 ? C4A C5A . 1.525(6) ? C4A H4A . .97 ? C4A H4B . .97 ? C5A C6A . 1.543(6) ? C5A H5A . .97 ? C5A H5B . .97 ? C6A C11A . 1.527(6) ? C6A C7A . 1.580(7) ? C7A C71A . 1.538(6) ? C7A C72A . 1.541(7) ? C7A C8A . 1.548(6) ? C71A H71A . .96 ? C71A H71B . .96 ? C71A H71C . .96 ? C72A H72A . .96 ? C72A H72B . .96 ? C72A H72C . .96 ? C8A C9A . 1.509(6) ? C8A H8A . .98 ? C9A C10A . 1.512(7) ? C9A H9C . .98 ? C10A C11A . 1.518(7) ? C10A H10A . .97 ? C10A H10B . .97 ? C11A C12A . 1.309(7) ? C12A H12A . .93 ? C12A H12B . .93 ? Br8B C8B . 1.973(5) ? O9B C9B . 1.432(6) ? O9B H9B . .82 ? O3B C3B . 1.468(5) ? O3B H3B . .82 ? C1B C2B . 1.308(7) ? C1B C6B . 1.505(6) ? C1B H1B . .93 ? C2B C3B . 1.490(7) ? C2B H2B . .93 ? C3B C4B . 1.517(7) ? C3B C31B . 1.524(7) ? C31B H31D . .96 ? C31B H31E . .96 ? C31B H31F . .96 ? C4B C5B . 1.534(7) ? C4B H4C . .97 ? C4B H4D . .97 ? C5B C6B . 1.547(6) ? C5B H5C . .97 ? C5B H5D . .97 ? C6B C11B . 1.529(6) ? C6B C7B . 1.593(7) ? C7B C72B . 1.540(6) ? C7B C8B . 1.542(6) ? C7B C71B . 1.549(6) ? C71B H71D . .96 ? C71B H71E . .96 ? C71B H71F . .96 ? C72B H72D . .96 ? C72B H72E . .96 ? C72B H72F . .96 ? C8B C9B . 1.518(6) ? C8B H8B . .98 ? C9B C10B . 1.524(7) ? C9B H9D . .98 ? C10B C11B . 1.509(7) ? C10B H10C . .97 ? C10B H10D . .97 ? C11B C12B . 1.311(6) ? C12B H12C . .93 ? C12B H12D . .93 ? _cod_database_code 2011830