data_2007222 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 647 _journal_page_last 649 _publ_section_title ; Adenosine 5'-Carboxylic Acid ; loop_ _publ_author_name 'G. Sreekanta Padiyar' 'T. P. Seshadri' _chemical_formula_sum 'C10 H11 N5 O5' _chemical_formula_structural 'C10 H11 N5 O5' _chemical_formula_weight 281.23 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, -y, z+1/2' _cell_length_a 14.435(2) _cell_length_b 18.025(2) _cell_length_c 8.5494(9) _cell_angle_alpha 90.000(10) _cell_angle_beta 90.000(10) _cell_angle_gamma 90.000(10) _cell_volume 2224.4(4) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.68 _diffrn_ambient_temperature 293 _Diffrn_reflns_theta_max 24.99 _refine_ls_R_factor_obs .0379 _refine_ls_wR_factor_obs .0975 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 N1A .4837(2) .6817(2) 1.3482(4) .0282(6) Uani d . 1 . N HN1A .4629(2) .7196(2) 1.3982(4) .034 Uiso calc R 1 . H C2A .5520(3) .6925(2) 1.2452(5) .0290(7) Uani d . 1 . C HC2A .5728(3) .7409(2) 1.2311(5) .035 Uiso calc R 1 . H N3A .5920(2) .6402(2) 1.1621(4) .0283(6) Uani d . 1 . N C4A .5560(3) .5724(2) 1.1927(5) .0243(6) Uani d . 1 . C C5A .4852(3) .5558(2) 1.2960(5) .0249(6) Uani d . 1 . C C6A .4451(3) .6144(2) 1.3791(5) .0262(7) Uani d . 1 . C N6A .3759(3) .6102(2) 1.4790(5) .0384(7) Uani d . 1 . N H1N6A .3557(3) .6496(2) 1.5239(5) .046 Uiso calc R 1 . H H2N6A .3510(3) .5679(2) 1.4994(5) .046 Uiso calc R 1 . H N7A .4648(2) .4803(2) 1.2909(4) .0286(6) Uani d . 1 . N C8A .5244(3) .4547(2) 1.1880(5) .0288(7) Uani d . 1 . C HC8A .5277(3) .4048(2) 1.1605(5) .035 Uiso calc R 1 . H N9A .5810(2) .5074(2) 1.1247(4) .0243(6) Uani d . 1 . N C1'A .6517(3) .4997(2) 1.0031(5) .0256(7) Uani d . 1 . C HC1'A .6444(3) .5401(2) .9274(5) .031 Uiso calc R 1 . H C2'A .7517(3) .4998(2) 1.0635(5) .0257(6) Uani d . 1 . C HC2'A .7585(3) .5292(2) 1.1592(5) .031 Uiso calc R 1 . H C3'A .7689(3) .4172(2) 1.0921(5) .0282(7) Uani d . 1 . C HC3'A .7414(3) .4024(2) 1.1922(5) .034 Uiso calc R 1 . H C4'A .7154(3) .3812(2) .9568(5) .0262(7) Uani d . 1 . C HC4'A .7556(3) .3779(2) .8646(5) .031 Uiso calc R 1 . H O4'A .6395(2) .43112(15) .9247(3) .0286(5) Uani d . 1 . O C5'A .6768(3) .3044(2) .9951(5) .0294(7) Uani d . 1 . C O5'1A .6021(2) .3025(2) 1.0707(4) .0435(9) Uani d . 1 . O O5'2A .7215(2) .2495(2) .9497(4) .0390(8) Uani d . 1 . O O2'A .8083(2) .5265(2) .9409(3) .0303(7) Uani d . 1 . O HO2'A .849(3) .558(3) .979(2) .045 Uiso calc R 1 . H O3'A .8648(2) .4024(2) 1.0932(4) .0408(9) Uani d . 1 . O HO3'A .8748(8) .363(3) 1.142(7) .061 Uiso calc R 1 . H N1B 1.0530(2) .5758(2) 1.2722(4) .0282(6) Uani d . 1 . N HN1B 1.0810(2) .5374(2) 1.3085(4) .034 Uiso calc R 1 . H C2B .9868(3) .5659(2) 1.1642(5) .0290(7) Uani d . 1 . C HC2B .9738(3) .5172(2) 1.1353(5) .035 Uiso calc R 1 . H N3B .9387(2) .6182(2) 1.0956(4) .0283(6) Uani d . 1 . N C4B .9640(3) .6861(2) 1.1483(5) .0243(6) Uani d . 1 . C C5B 1.0302(3) .7032(2) 1.2582(5) .0249(6) Uani d . 1 . C C6B 1.0783(3) .6441(2) 1.3274(5) .0262(7) Uani d . 1 . C N6B 1.1428(3) .6485(2) 1.4368(5) .0384(7) Uani d . 1 . N H1N6B 1.1683(3) .6087(2) 1.4722(5) .046 Uiso calc R 1 . H H2N6B 1.1593(3) .6911(2) 1.4725(5) .046 Uiso calc R 1 . H N7B 1.0362(2) .7789(2) 1.2818(4) .0286(6) Uani d . 1 . N C8B .9734(3) .8066(2) 1.1861(5) .0288(7) Uani d . 1 . C HC8B .9615(3) .8570(2) 1.1760(5) .035 Uiso calc R 1 . H N9B .9276(2) .7526(2) 1.1027(4) .0243(6) Uani d . 1 . N C1'B .8539(3) .7628(2) .9847(5) .0256(7) Uani d . 1 . C HC1'B .8615(3) .7260(2) .9012(5) .031 Uiso calc R 1 . H C2'B .7559(3) .7567(2) 1.0529(5) .0257(6) Uani d . 1 . C HC2'B .7544(3) .7252(2) 1.1463(5) .031 Uiso calc R 1 . H C3'B .7337(3) .8379(2) 1.0919(5) .0282(7) Uani d . 1 . C HC3'B .7612(3) .8512(2) 1.1929(5) .034 Uiso calc R 1 . H C4'B .7829(3) .8798(2) .9595(5) .0262(7) Uani d . 1 . C HC4'B .7419(3) .8845(2) .8687(5) .031 Uiso calc R 1 . H O4'B .8621(2) .83468(14) .9210(3) .0286(5) Uani d . 1 . O C5'B .8153(3) .9561(2) 1.0132(5) .0294(7) Uani d . 1 . C O5'1B .8898(2) .9579(2) 1.0904(4) .0468(9) Uani d . 1 . O O5'2B .7677(2) 1.0105(2) .9797(5) .0507(10) Uani d . 1 . O O2'B .6987(2) .7288(2) .9333(4) .0401(8) Uani d . 1 . O HO2'B .658(3) .695(3) .975(3) .060 Uiso calc R 1 . H O3'B .6369(2) .8488(2) 1.0969(5) .0443(9) Uani d . 1 . O HO3'B .6263(8) .888(3) 1.130(7) .067 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 N1A .0282(13) .0218(12) .0345(14) .0001(11) .0002(12) -.0014(11) C2A .0260(15) .0213(15) .040(2) -.0032(13) .004(2) -.0025(14) N3A .0282(13) .0243(13) .0325(14) -.0034(11) .0033(12) -.0012(11) C4A .0221(14) .0215(14) .0292(15) .0008(12) .0003(14) -.0005(12) C5A .0228(14) .0233(14) .0286(15) .0008(12) -.0019(14) -.0012(13) C6A .0226(15) .027(2) .029(2) -.0021(13) .0005(14) .0001(13) N6A .038(2) .0247(13) .053(2) -.0018(12) -.0019(15) -.0024(13) N7A .0285(13) .0230(12) .0343(14) .0004(11) -.0008(13) -.0023(11) C8A .029(2) .0201(14) .037(2) -.0022(13) -.001(2) .0002(13) N9A .0211(12) .0216(12) .0302(14) .0008(10) -.0011(11) -.0007(10) C1'A .030(2) .0172(14) .029(2) -.0002(12) -.0006(14) -.0013(12) C2'A .0261(14) .0248(14) .0263(14) -.0039(12) .0008(14) .0022(13) C3'A .0261(14) .025(2) .033(2) -.0016(13) .001(2) .0006(13) C4'A .0262(14) .0245(14) .028(2) .0047(13) -.002(2) -.0002(12) O4'A .0294(10) .0249(10) .0316(11) .0005(9) -.0002(11) -.0010(9) C5'A .032(2) .023(2) .034(2) .0005(13) .004(2) .0003(13) O5'1A .041(2) .025(2) .065(2) -.0047(14) .017(2) .000(2) O5'2A .046(2) .0204(15) .051(2) .0047(14) .007(2) .001(2) O2'A .030(2) .029(2) .031(2) -.0072(13) .0030(15) -.0015(14) O3'A .027(2) .031(2) .065(2) .0037(13) -.007(2) .011(2) N1B .0282(13) .0218(12) .0345(14) .0001(11) .0002(12) -.0014(11) C2B .0260(15) .0213(15) .040(2) -.0032(13) .004(2) -.0025(14) N3B .0282(13) .0243(13) .0325(14) -.0034(11) .0033(12) -.0012(11) C4B .0221(14) .0215(14) .0292(15) .0008(12) .0003(14) -.0005(12) C5B .0228(14) .0233(14) .0286(15) .0008(12) -.0019(14) -.0012(13) C6B .0226(15) .027(2) .029(2) -.0021(13) .0005(14) .0001(13) N6B .038(2) .0247(13) .053(2) -.0018(12) -.0019(15) -.0024(13) N7B .0285(13) .0230(12) .0343(14) .0004(11) -.0008(13) -.0023(11) C8B .029(2) .0201(14) .037(2) -.0022(13) -.001(2) .0002(13) N9B .0211(12) .0216(12) .0302(14) .0008(10) -.0011(11) -.0007(10) C1'B .030(2) .0172(14) .029(2) -.0002(12) -.0006(14) -.0013(12) C2'B .0261(14) .0248(14) .0263(14) -.0039(12) .0008(14) .0022(13) C3'B .0261(14) .025(2) .033(2) -.0016(13) .001(2) .0006(13) C4'B .0262(14) .0245(14) .028(2) .0047(13) -.002(2) -.0002(12) O4'B .0294(10) .0249(10) .0316(11) .0005(9) -.0002(11) -.0010(9) C5'B .032(2) .023(2) .034(2) .0005(13) .004(2) .0003(13) O5'1B .050(2) .024(2) .066(2) -.0009(14) -.023(2) -.004(2) O5'2B .040(2) .024(2) .089(3) .0058(15) -.009(2) -.001(2) O2'B .036(2) .036(2) .049(2) -.0099(14) -.015(2) -.002(2) O3'B .028(2) .032(2) .073(3) -.0014(14) .010(2) -.001(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 N1A C2A . 1.336(5) no N1A C6A . 1.361(5) no C2A N3A . 1.314(5) no N3A C4A . 1.354(5) no C4A N9A . 1.356(5) no C4A C5A . 1.383(6) no C5A N7A . 1.392(5) no C5A C6A . 1.399(5) no C6A N6A . 1.316(5) no N7A C8A . 1.314(5) no C8A N9A . 1.366(5) no N9A C1'A . 1.464(5) no C1'A O4'A . 1.417(5) no C1'A C2'A . 1.532(6) no C2'A O2'A . 1.414(5) no C2'A C3'A . 1.528(6) no C3'A O3'A . 1.411(5) no C3'A C4'A . 1.535(6) no C4'A O4'A . 1.443(5) no C4'A C5'A . 1.527(5) no C5'A O5'2A . 1.244(5) no C5'A O5'1A . 1.258(5) no N1B C2B . 1.341(5) no N1B C6B . 1.366(5) no C2B N3B . 1.310(5) no N3B C4B . 1.354(5) no C4B N9B . 1.365(5) no C4B C5B . 1.375(6) no C5B N7B . 1.381(5) no C5B C6B . 1.403(5) no C6B N6B . 1.322(5) no N7B C8B . 1.319(5) no C8B N9B . 1.376(5) no N9B C1'B . 1.477(5) no C1'B O4'B . 1.410(5) no C1'B C2'B . 1.535(5) no C2'B O2'B . 1.407(5) no C2'B C3'B . 1.534(5) no C3'B O3'B . 1.411(5) no C3'B C4'B . 1.535(6) no C4'B O4'B . 1.441(5) no C4'B C5'B . 1.524(5) no C5'B O5'2B . 1.230(5) no C5'B O5'1B . 1.262(5) no