#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2006906.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_2006906 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 83 _journal_page_last 85 _publ_section_title ; O-Phospho-L-tyrosine ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Suga, Tamami ' ' Inubushi, Chika ' ' Okabe, Nobuo' _chemical_formula_moiety 'C9 H12 N1 O6 P1' _chemical_formula_sum 'C9 H12 N1 O6 P1' _chemical_formula_iupac 'C9 H12 N1 O6 P1' _chemical_formula_weight 261.17 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' _cell_length_a 11.480(5) _cell_length_b 8.114(3) _cell_length_c 11.882(4) _cell_angle_alpha 90 _cell_angle_beta 107.68(3) _cell_angle_gamma 90 _cell_volume 1054.0(10) _cell_formula_units_z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.645 _diffrn_ambient_temperature 296 _refine_ls_R_factor_obs .121 _refine_ls_wR_factor_obs .130 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z P(1A) .1939 -.1065 .3817 P(1B) .3126(2) .4722(4) -.3791(2) O(1A) .1285(7) -.1730(10) .2474(7) O(1B) .4008(7) .5160(10) -.2520(6) O(2A) .2082(6) .0750(10) .3676(6) O(2B) .2948(7) .2870(10) -.3868(7) O(3A) .3255(6) -.1820(10) .4136(7) O(3B) .1891(6) .5630(10) -.3921(6) O(4A) .1227(7) -.1720(10) .4559(6) O(4B) .3766(6) .5430(10) -.4612(6) O(5A) -.0059(7) -.2530(10) -.2940(9) O(5B) .5224(7) .5830(10) .3519(7) O(6A) -.1186(7) -.0330(10) -.3409(7) O(6B) .6302(8) .4130(10) .2768(8) N(1A) .0846(8) .0980(10) -.4020(7) N(1B) .4068(8) .2810(10) .3964(7) C(1A) -.0190(10) -.097(2) -.3120(10) C(1B) .5430(10) .444(2) .3050(10) C(2A) .0983(9) -.0050(10) -.2940(8) C(2B) .4372(9) .3200(10) .2830(10) C(3A) .1335(8) .1100(10) -.1874(9) C(3B) .3212(8) .378(2) .1898(8) C(4A) .1327(9) .032(2) -.0708(9) C(4B) .3409(8) .4110(10) .0711(8) C(5A) .0280(10) .021(2) -.0410(10) C(5B) .4200(10) .315(2) .0280(10) C(6A) .0290(10) -.042(2) .0670(10) C(6B) .4370(10) .3480(10) -.0810(10) C(7A) .1360(10) -.098(2) .1440(10) C(7B) .3740(10) .4740(10) -.1470(10) C(8A) .2428(9) -.0880(10) .1157(9) C(8B) .2970(10) .5730(10) -.1079(9) C(9A) .2437(9) -.024(2) .0097(9) C(9B) .2820(10) .537(2) -.0004(9) H(1A) .3291 -.2998 .4480 H(1B) .1121 .5056 -.4513 H(2A) -.0509 .0819 -.0745 H(2B) .4641 .2269 .0747 H(3A) -.0448 -.0460 .0882 H(3B) .4905 .2825 -.1089 H(4A) .3168 -.1258 .1703 H(4B) .2556 .6630 -.1540 H(5A) .3180 -.0167 -.0098 H(5B) .2273 .6038 .0258 H(6A) .0767 .1992 -.2040 H(6B) .2940 .4762 .2165 H(7A) .2131 .1513 -.1783 H(7B) .2608 .2946 .1797 H(8A) .1631 -.0832 -.2868 H(8B) .4621 .2201 .2562 H(9A) .1579 .1580 -.3935 H(9B) .3616 .3732 .4138 H(10A) .0683 .0292 -.4698 H(10B) .3598 .1859 .3870 H(11A) .0187 .1729 -.4112 H(11B) .4806 .2703 .4591 H(12A) -.0881 -.2867 -.3586 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 P(1A) .026(2) .018(2) .025(2) -.001(2) .0030(10) -.002(2) P(1B) .026(2) .022(2) .020(2) .002(2) .007(2) .003(2) O(1A) .058(5) .022(4) .028(5) -.018(4) .011(4) -.001(4) O(1B) .034(4) .036(5) .015(4) -.009(4) .003(3) .001(3) O(2A) .030(4) .014(4) .039(5) .005(4) .022(4) .002(4) O(2B) .042(5) .013(5) .044(5) -.003(4) .016(4) .005(4) O(3A) .029(4) .030(5) .043(5) -.009(4) .015(4) .008(4) O(3B) .021(4) .042(5) .042(5) .008(4) .010(4) .005(4) O(4A) .038(4) .030(5) .016(4) -.004(4) .009(3) .002(4) O(4B) .033(5) .024(5) .034(5) .011(4) .016(4) .005(4) O(5A) .041(5) .020(5) .122(9) -.002(4) .024(6) .007(5) O(5B) .045(5) .027(5) .072(6) -.013(4) .035(5) -.018(5) O(6A) .028(4) .024(4) .073(6) -.003(4) .009(4) -.002(5) O(6B) .050(6) .051(6) .112(8) -.013(5) .047(6) -.042(6) N(1A) .038(6) .024(6) .022(5) -.010(5) .020(4) -.005(5) N(1B) .020(5) .030(6) .030(6) .001(5) .006(4) .006(5) C(1A) .028(6) .018(6) .032(7) .002(6) .014(5) .004(6) C(1B) .021(6) .033(8) .029(7) .004(5) .008(5) -.004(5) C(2A) .027(6) .021(6) .021(6) -.002(5) .016(4) .002(5) C(2B) .020(5) .016(5) .039(6) .002(5) .017(5) -.003(5) C(3A) .025(6) .021(6) .035(6) -.009(5) .010(5) -.001(5) C(3B) .030(6) .038(7) .026(6) .009(6) .008(5) -.004(6) C(5A) .031(7) .060(10) .047(8) .008(7) .011(6) .018(7) C(5B) .037(6) .038(7) .022(6) .018(6) .004(5) .003(6) C(6A) .042(7) .070(10) .037(7) .011(7) .015(6) .016(7) C(6B) .034(6) .034(8) .035(7) .010(6) .018(5) -.002(6) C(7A) .034(6) .043(8) .015(6) .000(7) .016(5) -.002(6) C(7B) .038(7) .006(6) .027(7) -.009(6) .008(5) .009(6) C(8A) .030(6) .026(6) .026(6) .000(5) -.006(5) -.002(5) C(8B) .036(6) .026(6) .026(6) .012(5) .012(5) .011(5) C(9A) .032(6) .031(6) .032(6) .006(6) .015(5) .008(6) C(9B) .032(6) .029(7) .022(6) .001(5) -.001(5) .001(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P(1A) O(1A) . . 1.637(8) yes P(1A) O(2A) . . 1.498(8) yes P(1A) O(3A) . . 1.568(7) yes P(1A) O(4A) . . 1.472(7) yes P(1B) O(1B) . . 1.581(8) yes P(1B) O(2B) . . 1.517(9) yes P(1B) O(3B) . . 1.562(8) yes P(1B) O(4B) . . 1.502(8) yes O(1A) C(7A) . . 1.400(10) yes O(1B) C(7B) . . 1.420(10) yes O(5A) C(1A) . . 1.280(10) yes O(5B) C(1B) . . 1.310(10) yes O(6A) C(1A) . . 1.200(10) yes O(6B) C(1B) . . 1.180(10) yes N(1A) C(2A) . . 1.500(10) yes N(1B) C(2B) . . 1.520(10) yes C(1A) C(2A) . . 1.500(10) yes C(1B) C(2B) . . 1.540(10) yes C(2A) C(3A) . . 1.530(10) yes C(2B) C(3B) . . 1.530(10) yes C(3A) C(4A) . . 1.530(10) yes C(3B) C(4B) . . 1.520(10) yes C(4A) C(5A) . . 1.350(10) yes C(4A) C(9A) . . 1.410(10) yes C(4B) C(5B) . . 1.410(10) yes C(4B) C(9B) . . 1.370(10) yes C(5A) C(6A) . . 1.39(2) yes C(5B) C(6B) . . 1.390(10) yes C(6A) C(7A) . . 1.37(2) yes C(6B) C(7B) . . 1.35(2) yes C(7A) C(8A) . . 1.360(10) yes C(7B) C(8B) . . 1.370(10) yes C(8A) C(9A) . . 1.370(10) yes C(8B) C(9B) . . 1.370(10) yes O(4A) H(1A) . . 1.032 no O(4B) H(1B) . . 1.054 no O(5A) H(12A) . . 1.056 no N(1A) H(9A) . . .951 no N(1A) H(10A) . . .951 no N(1A) H(11A) . . .949 no N(1B) H(9B) . . .948 no N(1B) H(10B) . . .950 no N(1B) H(11B) . . .950 no C(2A) H(8A) . . .961 no C(2B) H(8B) . . .946 no C(3A) H(6A) . . .953 no C(3A) H(7A) . . .948 no C(3B) H(6B) . . .946 no C(3B) H(7B) . . .950 no C(5A) H(2A) . . 1.003 no C(5B) H(2B) . . .952 no C(6A) H(3A) . . .951 no C(6B) H(3B) . . .949 no C(8A) H(4A) . . .949 no C(8B) H(4B) . . .950 no C(9A) H(5A) . . .951 no C(9B) H(5B) . . .950 no