#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008473.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_2008473 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 778 _journal_page_last 781 _publ_section_title ; 5-Benzyloxy-1[H]-phenyltetrazole; catalytic transfer hydrogenolysis of benzyl ethers ; _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 'Brigas, Amadeu F.' 'Clegg, William' 'Johnstone, Robert A.W.' 'Mendonca, Ricardo F.' _chemical_formula_sum 'C14 H12 N4 O' _chemical_formula_weight 252.28 _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 9.5461(15) _cell_length_b 6.2510(10) _cell_length_c 20.773(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.008(4) _cell_angle_gamma 90.00 _cell_volume 1227.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.365 _diffrn_ambient_temperature 160(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 O .35875(9) .45913(15) .32441(4) .0245(3) Uani d . 1 . . O N1 .56377(13) .46454(18) .27091(6) .0246(3) Uani d . 1 . . N N2 .57495(13) .47024(18) .20545(6) .0265(3) Uani d . 1 . . N N3 .45237(13) .47389(18) .17029(6) .0250(3) Uani d . 1 . . N N4 .35491(12) .46934(17) .21262(6) .0207(3) Uani d . 1 . . N C1 .42659(15) .4640(2) .27290(7) .0197(3) Uani d . 1 . . C C2 .45167(15) .4612(2) .38695(7) .0268(4) Uani d . 1 . . C H2A .4982 .6023 .3943 .032 Uiso calc R 1 . . H H2B .5258 .3502 .3875 .032 Uiso calc R 1 . . H C3 .36051(15) .4168(2) .43856(7) .0221(3) Uani d . 1 . . C C4 .27581(16) .5751(2) .45909(7) .0304(4) Uani d . 1 . . C H4 .2759 .7140 .4405 .036 Uiso calc R 1 . . H C5 .19067(17) .5330(3) .50653(8) .0389(4) Uani d . 1 . . C H5 .1320 .6421 .5201 .047 Uiso calc R 1 . . H C6 .19152(17) .3311(3) .53404(8) .0429(5) Uani d . 1 . . C H6 .1334 .3015 .5665 .051 Uiso calc R 1 . . H C7 .27643(18) .1735(3) .51433(8) .0392(4) Uani d . 1 . . C H7 .2775 .0354 .5335 .047 Uiso calc R 1 . . H C8 .36034(16) .2154(2) .46670(7) .0295(4) Uani d . 1 . . C H8 .4184 .1055 .4531 .035 Uiso calc R 1 . . H C9 .20563(15) .4752(2) .19176(7) .0211(3) Uani d . 1 . . C C10 .14706(15) .6521(2) .15845(7) .0273(4) Uani d . 1 . . C H10 .2050 .7679 .1487 .033 Uiso calc R 1 . . H C11 .00234(16) .6575(3) .13955(8) .0333(4) Uani d . 1 . . C H11 -.0396 .7774 .1163 .040 Uiso calc R 1 . . H C12 -.08177(16) .4887(3) .15445(8) .0331(4) Uani d . 1 . . C H12 -.1813 .4940 .1419 .040 Uiso calc R 1 . . H C13 -.02092(16) .3128(3) .18752(8) .0334(4) Uani d . 1 . . C H13 -.0788 .1972 .1975 .040 Uiso calc R 1 . . H C14 .12393(15) .3042(2) .20627(7) .0274(4) Uani d . 1 . . C H14 .1663 .1829 .2287 .033 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 O .0219(6) .0332(6) .0177(6) -.0007(4) .0007(5) .0007(5) N1 .0242(7) .0219(6) .0280(8) .0000(5) .0045(6) .0002(6) N2 .0256(7) .0243(7) .0307(8) -.0002(5) .0075(6) -.0002(6) N3 .0249(7) .0246(6) .0273(7) -.0003(5) .0101(6) .0005(6) N4 .0215(7) .0217(6) .0196(7) .0000(5) .0051(6) -.0003(5) C1 .0221(8) .0162(7) .0209(8) -.0004(6) .0029(7) .0006(6) C2 .0237(8) .0333(8) .0212(8) -.0028(7) -.0047(7) -.0011(7) C3 .0219(8) .0268(8) .0158(8) -.0027(6) -.0031(6) -.0013(6) C4 .0312(9) .0330(9) .0254(9) .0014(7) -.0018(8) -.0032(7) C5 .0330(10) .0550(11) .0286(10) .0056(8) .0037(8) -.0125(9) C6 .0370(11) .0709(14) .0210(10) -.0099(10) .0054(8) .0012(9) C7 .0445(11) .0452(10) .0260(10) -.0089(9) -.0021(9) .0086(8) C8 .0312(9) .0321(9) .0236(9) -.0012(7) -.0018(8) .0000(7) C9 .0198(8) .0278(8) .0155(8) .0001(6) .0020(6) -.0025(6) C10 .0284(9) .0288(8) .0246(9) -.0005(7) .0026(7) .0024(7) C11 .0300(10) .0406(10) .0275(10) .0067(8) -.0024(8) .0035(8) C12 .0212(8) .0529(11) .0246(9) .0001(8) .0012(7) -.0048(8) C13 .0288(9) .0433(10) .0283(10) -.0105(8) .0052(8) .0004(8) C14 .0293(9) .0309(9) .0225(9) -.0036(7) .0047(7) .0030(7) 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 O C1 . 1.3261(15) yes O C2 . 1.4676(16) yes N1 C1 . 1.3159(17) yes N1 N2 . 1.3791(17) yes N2 N3 . 1.2904(17) yes N3 N4 . 1.3665(15) yes N4 C1 . 1.3412(18) yes N4 C9 . 1.4310(17) no C2 C3 . 1.498(2) yes C3 C4 . 1.382(2) no C3 C8 . 1.3882(19) no C4 C5 . 1.387(2) no C5 C6 . 1.385(2) no C6 C7 . 1.374(2) no C7 C8 . 1.382(2) no C9 C14 . 1.3810(19) no C9 C10 . 1.381(2) no C10 C11 . 1.383(2) no C11 C12 . 1.387(2) no C12 C13 . 1.381(2) no C13 C14 . 1.384(2) no _cod_database_code 2008473