data_2006266 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 890 _journal_page_last 892 _publ_section_title ; N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycine--Water (1/2) ; loop_ _publ_author_name 'Low, John N.' 'Ferguson, George' "L\'opez, Rafael" 'Arranz, Paloma' 'Cobo, Justo' 'Melguizo, Manuel' 'Nogueras, Manuel' "S\'anchez, Adolfo" _chemical_formula_moiety 'C7 H9 N5 O4 , 2H2 O' _chemical_formula_sum 'C7 H13 N5 O6' _chemical_formula_weight 263.22 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y-1/2, -z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 9.2739(13) _cell_length_b 16.682(2) _cell_length_c 14.690(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2272.6(5) _cell_formula_units_Z 8 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.539 _diffrn_ambient_temperature 294(2) _refine_ls_R_factor_obs .0482 _refine_ls_wR_factor_obs .1043 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 N1 .9546(2) -.11277(12) .51650(12) .0346(5) Uani d . 1 . N C2 .9880(3) -.13069(14) .6017(2) .0313(6) Uani d . 1 . C N2 1.0945(2) -.18165(11) .61569(13) .0353(5) Uani d . 1 . N C21 1.1719(3) -.21788(14) .5407(2) .0368(6) Uani d . 1 . C C22 1.1001(3) -.28867(15) .4975(2) .0345(6) Uani d . 1 . C O21 1.1342(2) -.30980(11) .42189(12) .0507(5) Uani d . 1 . O O22 1.0072(2) -.32455(11) .54881(13) .0509(5) Uani d . 1 . O N3 .9211(2) -.09949(12) .67737(12) .0353(5) Uani d . 1 . N C3 .9608(3) -.1252(2) .7696(2) .0492(8) Uani d . 1 . C C4 .8156(3) -.04152(15) .6694(2) .0375(6) Uani d . 1 . C O4 .7610(2) -.01311(11) .73692(11) .0549(5) Uani d . 1 . O C5 .7777(3) -.01920(13) .5757(2) .0341(6) Uani d . 1 . C N5 .6769(2) .03624(12) .57162(14) .0399(5) Uani d . 1 . N O5 .6343(2) .05902(10) .49165(12) .0454(5) Uani d . 1 . O C6 .8500(3) -.05956(13) .5017(2) .0331(6) Uani d . 1 . C N6 .8153(2) -.04434(12) .41694(13) .0429(6) Uani d . 1 . N O1 .6891(2) -.22143(13) .23511(14) .0570(6) Uani d D 1 . O O2 .9298(2) -.12379(12) .25567(14) .0526(5) Uani d D 1 . O H2 1.1184 -.1936 .6706 .042 Uiso calc R 1 . H H21A 1.2661 -.2344 .5625 .044 Uiso calc R 1 . H H21B 1.1871 -.1774 .4943 .044 Uiso calc R 1 . H H22 .9709 -.3822 .5200 .061 Uiso d . 1 . H H3A .9029 -.0970 .8133 .074 Uiso calc R 1 . H H3B 1.0608 -.1136 .7802 .074 Uiso calc R 1 . H H3C .9447 -.1818 .7756 .074 Uiso calc R 1 . H H6A .8595 -.0684 .3733 .051 Uiso calc R 1 . H H6B .7483 -.0103 .4049 .051 Uiso calc R 1 . H H1A .7661 -.1973 .2374 .068 Uiso d D 1 . H H1B .6906 -.2448 .1860 .068 Uiso d D 1 . H H2A .9139 -.0904 .2160 .063 Uiso d D 1 . H H2B 1.0074 -.1473 .2539 .063 Uiso d 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 N1 .0369(12) .0388(12) .0281(10) .0027(10) .0003(9) -.0004(9) C2 .0337(14) .0282(12) .0321(13) -.0036(11) .0026(12) -.0038(10) N2 .0358(12) .0410(12) .0292(11) .0036(10) -.0014(10) -.0039(9) C21 .0291(14) .0370(13) .0441(14) .0027(12) .0047(12) -.0060(12) C22 .0347(14) .0348(13) .0338(13) .0077(12) -.0044(12) .0041(11) O21 .0658(14) .0501(11) .0362(10) -.0091(10) .0054(10) -.0076(9) O22 .0558(12) .0481(11) .0489(11) -.0156(10) .0109(10) -.0033(9) N3 .0392(13) .0402(12) .0266(10) .0047(11) -.0014(9) -.0011(9) C3 .061(2) .058(2) .0288(14) .014(2) -.0016(14) .0004(12) C4 .040(2) .0357(13) .0364(14) .0013(13) -.0002(12) -.0025(11) O4 .0638(13) .0652(12) .0356(9) .0259(11) .0081(10) -.0063(10) C5 .038(2) .0301(12) .0339(12) .0006(12) .0023(11) .0003(11) N5 .0446(14) .0341(11) .0410(12) -.0021(11) -.0057(11) .0033(10) O5 .0500(12) .0409(11) .0453(11) .0058(9) -.0061(9) .0028(8) C6 .0364(14) .0310(13) .0321(13) -.0051(12) -.0018(12) .0005(10) N6 .0502(15) .0471(13) .0313(11) .0103(12) -.0039(11) .0016(10) O1 .0584(14) .0652(14) .0474(11) -.0192(12) .0039(12) -.0021(10) O2 .0501(13) .0575(13) .0503(12) .0119(11) .0020(11) .0036(10) 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 N1 C2 . 1.323(3) y N1 C6 . 1.332(3) y C2 N2 . 1.319(3) y C2 N3 . 1.376(3) y N2 C21 . 1.447(3) y C21 C22 . 1.497(3) y C22 O21 . 1.207(3) y C22 O22 . 1.292(3) y N3 C3 . 1.468(3) y N3 C4 . 1.381(3) y C4 O4 . 1.210(3) y C4 C5 . 1.469(3) y C5 N5 . 1.316(3) y C5 C6 . 1.444(3) y N5 O5 . 1.296(2) y C6 N6 . 1.311(3) y