#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006483.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_2006483 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1282 _journal_page_last 1284 _publ_section_title ; Intermediates in the Synthesis of Cembrane Diterpenes. I ; _space_group_IT_number 14 _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 'Caracelli, I.' 'Iulek, J.' 'Neves, Ademir' 'Vencato, Ivo' 'Silva Jr, F. ' 'Brocksom, Timothy John' 'Zukerman-Schpector*, J.' _chemical_formula_moiety 'C18 H26 O2' _chemical_formula_sum 'C18 H26 O2' _chemical_formula_weight 274.402 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.7510(10) _cell_length_b 12.1330(2) _cell_length_c 13.9205(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.654(8) _cell_angle_gamma 90.00 _cell_volume 1585.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.1493 _refine_ls_R_factor_obs .0574 _refine_ls_wR_factor_obs .1378 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_occupancy _atom_site_type_symbol O1 .5305(2) .8830(2) .16200(15) .0522(6) Uani d 1 O HO1 .5021 .8811 .1009 .063 Uiso calc 1 H O2 .4529(2) .6262(2) .44837(14) .0481(6) Uani d 1 O C1 .2905(3) .8346(2) .2404(2) .0385(7) Uani d 1 C H1 .2592 .8857 .1842 .046 Uiso calc 1 H C2 .3732(3) .7423(2) .2035(2) .0358(7) Uani d 1 C C3 .5242(3) .7749(3) .2012(2) .0402(7) Uani d 1 C H3 .5532 .7233 .1562 .048 Uiso calc 1 H C4 .6334(3) .7682(3) .2993(2) .0438(8) Uani d 1 C H4 .7171 .8079 .3064 .053 Uiso calc 1 H C5 .6212(3) .7101(3) .3780(2) .0454(8) Uani d 1 C C6 .4838(3) .6558(2) .3725(2) .0367(7) Uani d 1 C C7 .3841(3) .6384(2) .2700(2) .0355(7) Uani d 1 C H7 .4270 .5806 .2383 .043 Uiso calc 1 H C8 .2375(3) .5960(3) .2720(2) .0460(8) Uani d 1 C H8A .1982 .5523 .2126 .055 Uiso calc 1 H H8B .2480 .5483 .3294 .055 Uiso calc 1 H C9 .1363(3) .6862(3) .2768(2) .0493(8) Uani d 1 C H9 .0521 .6667 .2918 .059 Uiso calc 1 H C10 .1563(3) .7921(3) .2615(2) .0417(7) Uani d 1 C C11 .0561(3) .8817(3) .2733(2) .0565(9) Uani d 1 C H11A -.0281 .8495 .2865 .068 Uiso calc 1 H H11B .0264 .9242 .2122 .068 Uiso calc 1 H C12 .1297(4) .9565(3) .3591(2) .0572(9) Uani d 1 C H12A .1465 .9163 .4214 .069 Uiso calc 1 H H12B .0684 1.0186 .3621 .069 Uiso calc 1 H C13 .2710(4) .9984(3) .3463(3) .0591(9) Uani d 1 C H13A .2524 1.0481 .2896 .071 Uiso calc 1 H H13B .3197 1.0399 .4052 .071 Uiso calc 1 H C14 .3676(3) .9057(3) .3301(2) .0428(7) Uani d 1 C H14A .3951 .8602 .3895 .051 Uiso calc 1 H H14B .4534 .9366 .3184 .051 Uiso calc 1 H C15 .2898(3) .7120(3) .0964(2) .0503(8) Uani d 1 C H15A .1934 .6941 .0949 .076 Uiso calc 1 H H15B .3337 .6496 .0743 .076 Uiso calc 1 H H15C .2903 .7735 .0530 .076 Uiso calc 1 H C16 .7379(3) .6988(3) .4744(2) .0576(10) Uani d 1 C H16 .6943 .7108 .5292 .069 Uiso calc 1 H C17 .8571(4) .7832(4) .4859(3) .0841(14) Uani d 1 C H17A .8168 .8557 .4733 .126 Uiso calc 1 H H17B .9108 .7672 .4390 .126 Uiso calc 1 H H17C .9187 .7798 .5525 .126 Uiso calc 1 H C18 .7960(5) .5836(4) .4845(3) .0904(14) Uani d 1 C H18A .8545 .5724 .5513 .136 Uiso calc 1 H H18B .8520 .5727 .4382 .136 Uiso calc 1 H H18C .7186 .5319 .4706 .136 Uiso calc 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 .078(2) .0541(14) .0311(11) -.0139(12) .0268(11) .0023(10) O2 .0631(13) .0574(14) .0306(11) -.0031(11) .0246(10) .0026(10) C1 .049(2) .041(2) .0274(14) .0024(13) .0138(12) .0045(13) C2 .0428(15) .043(2) .0230(13) -.0021(13) .0114(11) -.0011(12) C3 .053(2) .047(2) .0269(14) -.0069(14) .0225(12) -.0029(13) C4 .041(2) .058(2) .037(2) -.0086(15) .0173(13) -.0052(14) C5 .046(2) .064(2) .0276(14) -.002(2) .0128(12) -.0021(14) C6 .048(2) .035(2) .0311(15) .0039(13) .0171(12) -.0010(12) C7 .045(2) .034(2) .0311(14) -.0001(13) .0148(12) -.0041(13) C8 .053(2) .045(2) .041(2) -.0124(15) .0147(14) -.0026(14) C9 .040(2) .068(2) .043(2) -.011(2) .0156(13) -.003(2) C10 .042(2) .054(2) .0304(15) .0010(14) .0121(12) .0007(14) C11 .051(2) .072(2) .048(2) .016(2) .0169(15) .006(2) C12 .067(2) .061(2) .048(2) .025(2) .024(2) .003(2) C13 .087(2) .044(2) .052(2) .007(2) .028(2) -.004(2) C14 .054(2) .041(2) .039(2) -.0015(14) .0212(13) -.0006(14) C15 .059(2) .065(2) .0271(15) -.004(2) .0111(13) -.0055(15) C16 .049(2) .096(3) .030(2) -.007(2) .0128(13) .000(2) C17 .071(2) .117(4) .058(2) -.020(3) .005(2) -.016(3) C18 .091(3) .101(4) .061(3) .010(3) -.011(2) .017(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C3 1.428(4) yes O2 C6 1.228(3) yes C1 C10 1.508(4) no C1 C14 1.538(4) no C1 C2 1.546(4) no C2 C3 1.533(4) no C2 C15 1.538(4) no C2 C7 1.550(4) no C3 C4 1.491(4) yes C4 C5 1.333(4) yes C5 C6 1.477(4) yes C5 C16 1.514(4) no C6 C7 1.508(4) no C7 C8 1.527(4) no C8 C9 1.487(4) yes C9 C10 1.325(4) yes C10 C11 1.501(4) no C11 C12 1.518(5) no C12 C13 1.524(5) no C13 C14 1.522(4) no C16 C18 1.501(6) no C16 C17 1.524(5) no