#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011951.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_2011951 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 575 _journal_page_last 576 _publ_section_title ; L-Phenylalanyl-L-alanine dihydrate ; loop_ _publ_author_name 'G\"orbitz, Carl Henrik' _chemical_formula_moiety 'C12 H16 N2 O3, 2H2 O1' _chemical_formula_sum 'C12 H20 N2 O5' _chemical_formula_iupac 'C12 H16 N2 O3, 2H2 O1' _chemical_formula_weight 272.30 _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 7.6541(2) _cell_length_b 11.0918(3) _cell_length_c 17.5990(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1494.12(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.211 _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 .67853(8) .33830(7) .88345(4) .03518(15) Uani d . 1 . . O O2 .67409(8) .63984(6) .68676(4) .02984(13) Uani d . 1 . . O O3 .95867(8) .60098(7) .67099(4) .03378(15) Uani d . 1 . . O N1 .33785(8) .31821(6) .91846(4) .01974(11) Uani d . 1 . . N H1 .2280(17) .3245(12) .9343(7) .0300(16) Uiso d . 1 . . H H2 .3391(17) .2540(12) .8859(7) .0300(16) Uiso d . 1 . . H H3 .4086(17) .3047(11) .9591(7) .0300(16) Uiso d . 1 . . H N2 .62386(8) .46885(6) .78635(4) .02280(12) Uani d . 1 . . N H4 .5484(17) .5107(12) .7658(7) .027 Uiso d . 1 . . H C1 .39416(9) .42723(7) .87651(4) .01994(12) Uani d . 1 . . C H11 .3155(16) .4410(11) .8320(7) .024 Uiso d . 1 . . H C2 .39292(11) .53875(7) .92869(5) .02682(15) Uani d . 1 . . C H21 .4676(7) .52529(15) .9693(4) .032 Uiso calc R 1 . . H H22 .4349(4) .6046(6) .9018(3) .032 Uiso calc R 1 . . H C3 .21290(11) .56794(7) .95885(5) .02452(14) Uani d . 1 . . C C4 .17276(14) .54959(9) 1.03513(5) .03576(19) Uani d . 1 . . C H41 .2617(14) .5171(5) 1.0697(6) .043 Uiso calc R 1 . . H C5 .00623(17) .57719(12) 1.06264(6) .0457(3) Uani d . 1 . . C H51 -.0230(5) .5628(3) 1.1185(9) .055 Uiso calc R 1 . . H C6 -.11939(15) .62408(10) 1.01423(7) .0427(2) Uani d . 1 . . C H61 -.238(2) .6444(3) 1.0342(3) .051 Uiso calc R 1 . . H C7 -.08040(13) .64288(9) .93803(6) .03666(19) Uani d . 1 . . C H71 -.1648(13) .6744(5) .9054(5) .044 Uiso calc R 1 . . H C8 .08534(12) .61454(8) .91054(5) .02916(16) Uani d . 1 . . C H81 .1126(4) .62754(19) .8565(7) .035 Uiso calc R 1 . . H C9 .58011(9) .40641(7) .84789(4) .02174(13) Uani d . 1 . . C C10 .80151(9) .47668(7) .75666(4) .02111(13) Uani d . 1 . . C H101 .8809(9) .4937(2) .7992(5) .025 Uiso calc R 1 . . H C11 .86078(12) .35977(8) .71843(5) .03125(17) Uani d . 1 . . C H111 .8599(12) .2979(6) .7535(3) .048(2) Uiso calc R 1 . . H H112 .9725(11) .3695(3) .6996(5) .048(2) Uiso calc R 1 . . H H113 .7857(10) .3413(5) .6790(5) .048(2) Uiso calc R 1 . . H C12 .81124(10) .58229(7) .70031(4) .02198(13) Uani d . 1 . . C O40 .69949(9) .07586(7) .78020(4) .03434(14) Uani d . 1 . . O H401 .806(2) .0793(15) .7920(9) .052 Uiso d . 1 . . H H402 .646(2) .1299(15) .8030(9) .052 Uiso d . 1 . . H O50 .98801(7) .25903(6) .94197(3) .02408(11) Uani d . 1 . . O H501 1.0067(18) .2136(14) .9051(8) .036 Uiso d . 1 . . H H502 .904(2) .2998(13) .9259(7) .036 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 .0200(2) .0481(4) .0375(3) .0094(3) .0039(2) .0214(3) O2 .0242(3) .0285(3) .0368(3) .0046(2) .0035(2) .0116(2) O3 .0202(3) .0391(3) .0421(4) -.0019(2) .0023(2) .0167(3) N1 .0157(2) .0211(3) .0224(3) -.0009(2) .0010(2) -.0006(2) N2 .0161(2) .0270(3) .0252(3) .0042(2) .0023(2) .0070(2) C1 .0156(3) .0217(3) .0226(3) .0016(2) .0015(2) .0012(2) C2 .0226(3) .0224(3) .0355(4) -.0024(3) .0047(3) -.0040(3) C3 .0261(3) .0175(3) .0300(3) .0005(3) .0057(3) -.0025(2) C4 .0384(5) .0385(5) .0303(4) .0088(4) .0052(3) .0041(3) C5 .0475(6) .0551(6) .0344(5) .0103(5) .0172(4) .0038(5) C6 .0349(5) .0467(6) .0466(5) .0103(4) .0137(4) -.0080(4) C7 .0309(4) .0382(4) .0409(5) .0106(4) .0010(4) -.0048(4) C8 .0301(4) .0273(4) .0301(4) .0035(3) .0038(3) -.0007(3) C9 .0160(3) .0251(3) .0242(3) .0021(2) .0016(2) .0029(3) C10 .0160(3) .0243(3) .0231(3) .0018(2) .0016(2) .0040(2) C11 .0337(4) .0258(4) .0343(4) .0077(3) .0099(3) .0050(3) C12 .0203(3) .0223(3) .0234(3) -.0017(2) -.0008(2) .0028(2) O40 .0221(3) .0413(4) .0397(3) -.0053(3) -.0024(2) -.0116(3) O50 .0175(2) .0300(3) .0247(2) .0042(2) -.00093(19) -.0010(2) 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 C9 . 1.2369(9) yes O2 C12 . 1.2515(10) yes O3 C12 . 1.2580(10) yes N1 C1 . 1.4809(10) yes N1 H1 . .888(13) ? N1 H2 . .914(13) ? N1 H3 . .910(13) ? N2 C9 . 1.3284(9) yes N2 C10 . 1.4593(9) ? N2 H4 . .825(13) ? C1 C9 . 1.5273(9) ? C1 C2 . 1.5407(11) ? C1 H11 . 1.000(12) ? C2 C3 . 1.5116(11) ? C2 H21 . .9272 ? C2 H22 . .9272 ? C3 C4 . 1.3921(12) ? C3 C8 . 1.3940(12) ? C4 C5 . 1.3974(15) ? C4 H41 . .9818 ? C5 C6 . 1.3859(18) ? C5 H51 . 1.0211 ? C6 C7 . 1.3896(16) ? C6 H61 . 1.0007 ? C7 C8 . 1.3936(13) ? C7 H71 . .9322 ? C8 H81 . .9838 ? C10 C11 . 1.5297(11) ? C10 C12 . 1.5365(10) ? C10 H101 . .9829 ? C11 H111 . .9233 ? C11 H112 . .9233 ? C11 H113 . .9233 ? O40 H401 . .839(19) ? O40 H402 . .829(17) ? O50 H501 . .834(15) ? O50 H502 . .834(15) ?