#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200063.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_2200063 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o87 _journal_page_last o90 _publ_section_title ; 2-[N-(tert-Butoxycarbonyl)tyrosyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid nitromethane solvate ; loop_ _publ_author_name 'Deschamps, Jeffrey R.' 'Flippen-Anderson, Judith L.' 'George, Clifford' _chemical_name_common 'boc-Tyr-Tic' _chemical_formula_moiety 'C24 H28 N2 O6, 0.825(C H3 N O2)' _chemical_formula_sum 'C24.825 H30.475 N2.825 O7.65' _chemical_formula_iupac 'C24 H28 N2 O6, 0.825C H3 N O2' _chemical_formula_weight 490.85 _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 11.464(3) _cell_length_b 14.827(2) _cell_length_c 16.444(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2795.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _exptl_crystal_density_diffrn 1.166 _diffrn_ambient_temperature 223(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1N .8397(5) .9496(5) .0963(4) .0529(18) Uani d . 1 . C C2N .8443(7) 1.0444(5) .1288(6) .077(2) Uani d . 1 . C H1NA .8516 1.0428 .1869 .115 Uiso calc R 1 . H H1NB .7740 1.0757 .1142 .115 Uiso calc R 1 . H H1NC .9103 1.0752 .1059 .115 Uiso calc R 1 . H C3N .7467(6) .8936(6) .1373(5) .068(2) Uani d . 1 . C H1ND .7550 .8983 .1952 .101 Uiso calc R 1 . H H1NE .7549 .8317 .1211 .101 Uiso calc R 1 . H H1NF .6711 .9153 .1215 .101 Uiso calc R 1 . H C4N .8264(8) .9435(7) .0035(4) .084(3) Uani d . 1 . C H1NG .7572 .9751 -.0129 .125 Uiso calc R 1 . H H1NH .8204 .8813 -.0123 .125 Uiso calc R 1 . H H1NI .8932 .9702 -.0222 .125 Uiso calc R 1 . H O2N .9474(3) .8996(3) .1202(2) .0415(10) Uani d . 1 . O C5N 1.0536(5) .9298(4) .1003(3) .0362(14) Uani d . 1 . C O1N 1.0733(4) .9969(3) .0596(3) .0554(12) Uani d . 1 . O N1 1.1361(4) .8777(3) .1333(3) .0334(11) Uani d . 1 . N H1N 1.1169 .8355 .1666 .040 Uiso calc R 1 . H C1A 1.2567(5) .8916(4) .1134(3) .0306(12) Uani d . 1 . C H1A 1.2794 .9541 .1249 .037 Uiso calc R 1 . H C1' 1.2778(5) .8692(4) .0227(3) .0351(13) Uani d . 1 . C O1 1.2209(4) .8082(3) -.0098(2) .0440(11) Uani d . 1 . O C1B 1.3340(5) .8252(4) .1628(3) .0386(14) Uani d . 1 . C H1B1 1.3117 .7638 .1499 .046 Uiso calc R 1 . H H1B2 1.4149 .8332 .1471 .046 Uiso calc R 1 . H C1G 1.3226(5) .8399(4) .2540(3) .0380(14) Uani d . 1 . C C1D1 1.3792(5) .9110(4) .2922(4) .0415(14) Uani d . 1 . C H1D1 1.4263 .9495 .2619 .050 Uiso calc R 1 . H C1E1 1.3660(5) .9253(4) .3761(3) .0394(14) Uani d . 1 . C H1E1 1.4040 .9732 .4013 .047 Uiso calc R 1 . H C1Z 1.2959(5) .8676(4) .4210(3) .0373(14) Uani d . 1 . C O1Z 1.2772(4) .8792(3) .5026(2) .0461(11) Uani d . 1 . O H1Z 1.3263 .9138 .5211 .069 Uiso calc R 1 . H C1E2 1.2407(6) .7965(4) .3838(4) .0423(15) Uani d . 1 . C H1E2 1.1947 .7574 .4142 .051 Uiso calc R 1 . H C1D2 1.2537(6) .7830(4) .3006(4) .0445(15) Uani d . 1 . C H1D2 1.2155 .7350 .2757 .053 Uiso calc R 1 . H N2 1.3648(4) .9107(3) -.0169(3) .0308(10) Uani d . 1 . N C2A 1.4002(5) .8771(4) -.0972(3) .0332(13) Uani d . 1 . C H2A 1.3391 .8361 -.1166 .040 Uiso calc R 1 . H C2' 1.5136(5) .8236(4) -.0916(3) .0381(14) Uani d . 1 . C O2' 1.5346(4) .7912(3) -.0187(2) .0456(11) Uani d . 1 . O H2' 1.5954 .7621 -.0195 .068 Uiso calc R 1 . H O2 1.5738(4) .8109(3) -.1510(3) .0557(13) Uani d . 1 . O C2B 1.4091(5) .9544(4) -.1572(3) .0375(13) Uani d . 1 . C H2B1 1.4455 .9329 -.2068 .045 Uiso calc R 1 . H H2B2 1.3313 .9752 -.1708 .045 Uiso calc R 1 . H C2G 1.4789(5) 1.0327(4) -.1243(3) .0360(13) Uani d . 1 . C C2D 1.4925(5) 1.0430(4) -.0410(3) .0343(13) Uani d . 1 . C C2E 1.4412(5) .9787(4) .0208(3) .0346(13) Uani d . 1 . C H2E1 1.5041 .9484 .0493 .042 Uiso calc R 1 . H H2E2 1.3968 1.0129 .0604 .042 Uiso calc R 1 . H C2G1 1.5256(6) 1.0966(5) -.1759(4) .0472(16) Uani d . 1 . C H2G1 1.5165 1.0895 -.2317 .057 Uiso calc R 1 . H C2G2 1.5852(7) 1.1704(5) -.1471(4) .0594(19) Uani d . 1 . C H2G2 1.6152 1.2131 -.1830 .071 Uiso calc R 1 . H C2G3 1.6002(6) 1.1804(5) -.0633(5) .0589(18) Uani d . 1 . C H2G3 1.6400 1.2299 -.0425 .071 Uiso calc R 1 . H C2G4 1.5557(5) 1.1162(4) -.0121(4) .0442(15) Uani d . 1 . C H2G4 1.5681 1.1219 .0435 .053 Uiso calc R 1 . H N1S 1.1140(10) .8247(8) .6963(6) .097(4) Uani d P .825(14) . N C1S 1.1003(8) .7499(6) .6474(7) .070(3) Uani d P .825(14) . C H1S 1.1583 .7057 .6610 .105 Uiso calc PR .825(14) . H H2S 1.1091 .7671 .5914 .105 Uiso calc PR .825(14) . H H3S 1.0240 .7247 .6556 .105 Uiso calc PR .825(14) . H O1S 1.0480(12) .8892(6) .6892(5) .126(4) Uani d PU .825(14) . O O2S 1.1947(19) .8304(12) .7369(13) .250(9) Uani d PU .825(14) . O 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 C1N .032(3) .079(5) .048(4) .013(3) -.010(3) -.004(4) C2N .050(4) .065(5) .115(7) .016(4) -.003(5) -.007(5) C3N .032(3) .099(6) .072(5) .005(4) -.005(4) -.013(5) C4N .073(5) .133(8) .045(4) .024(5) -.019(4) .016(5) O2N .030(2) .061(3) .034(2) .0068(19) -.0036(18) .003(2) C5N .032(3) .058(4) .019(3) .009(3) -.003(3) -.003(3) O1N .054(3) .065(3) .047(2) .005(2) .000(2) .027(2) N1 .033(3) .047(3) .019(2) .002(2) .002(2) .004(2) C1A .032(3) .041(3) .019(3) .003(2) .000(2) -.002(2) C1' .037(3) .048(3) .021(3) .000(3) .001(3) -.005(3) O1 .043(2) .062(3) .027(2) -.015(2) .0058(19) -.013(2) C1B .032(3) .060(4) .024(3) .009(3) -.003(2) .001(3) C1G .035(3) .056(3) .024(3) .005(3) -.004(3) -.003(3) C1D1 .041(3) .052(3) .032(3) -.005(3) -.001(3) .004(3) C1E1 .051(4) .036(3) .031(3) -.006(3) -.006(3) -.006(3) C1Z .050(3) .041(3) .022(3) .009(3) -.004(3) -.001(3) O1Z .063(3) .053(2) .022(2) .001(2) -.002(2) -.0066(18) C1E2 .049(4) .050(3) .028(3) -.002(3) -.003(3) .008(3) C1D2 .056(4) .049(3) .029(3) -.008(3) -.009(3) -.003(3) N2 .025(2) .047(3) .021(2) -.001(2) .0007(19) -.008(2) C2A .028(3) .053(3) .019(3) .000(3) .002(2) -.010(2) C2' .041(3) .046(3) .027(3) .004(3) .005(3) -.003(3) O2' .040(2) .065(3) .031(2) .017(2) -.0001(19) -.004(2) O2 .064(3) .060(3) .043(3) .019(2) .024(3) .008(2) C2B .037(3) .055(3) .021(3) .005(3) .000(2) .001(3) C2G .028(3) .054(3) .026(3) .008(3) -.003(2) .003(3) C2D .032(3) .045(3) .027(3) .005(3) -.002(2) -.001(3) C2E .037(3) .043(3) .024(3) -.002(3) -.004(3) -.004(2) C2G1 .051(4) .062(4) .028(3) .006(3) .003(3) .009(3) C2G2 .067(5) .063(4) .048(4) -.013(4) .012(4) .009(4) C2G3 .055(4) .059(4) .063(4) -.014(4) .003(4) -.004(4) C2G4 .044(3) .053(3) .035(3) -.005(3) -.001(3) -.002(3) N1S .118(9) .099(7) .075(7) .002(6) -.052(6) -.005(6) C1S .056(5) .065(5) .089(8) -.011(4) .001(5) .001(5) O1S .225(11) .073(5) .079(6) .013(7) -.044(7) -.006(4) O2S .274(16) .230(14) .245(16) .019(12) -.105(14) -.121(12) 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 C1N O2N . 1.493(7) ? C1N C2N . 1.505(11) ? C1N C3N . 1.510(11) ? C1N C4N . 1.535(10) ? O2N C5N . 1.337(7) ? C5N O1N . 1.221(7) ? C5N N1 . 1.336(7) ? N1 C1A . 1.436(7) ? C1A C1' . 1.547(7) ? C1A C1B . 1.554(8) ? C1' O1 . 1.237(7) ? C1' N2 . 1.340(7) ? C1B C1G . 1.520(8) ? C1G C1D2 . 1.386(9) ? C1G C1D1 . 1.387(8) ? C1D1 C1E1 . 1.404(8) ? C1E1 C1Z . 1.388(8) ? C1Z O1Z . 1.370(7) ? C1Z C1E2 . 1.373(9) ? C1E2 C1D2 . 1.391(9) ? N2 C2A . 1.469(7) ? N2 C2E . 1.473(7) ? C2A C2B . 1.517(8) ? C2A C2' . 1.526(8) ? C2' O2 . 1.212(7) ? C2' O2' . 1.312(7) ? C2B C2G . 1.509(8) ? C2G C2G1 . 1.380(9) ? C2G C2D . 1.388(8) ? C2D C2G4 . 1.389(8) ? C2D C2E . 1.511(8) ? C2G1 C2G2 . 1.374(10) ? C2G2 C2G3 . 1.397(11) ? C2G3 C2G4 . 1.369(9) ? N1S O2S . 1.145(18) ? N1S O1S . 1.225(13) ? N1S C1S . 1.380(14) ? _cod_database_code 2200063