data_global _chemical_name_mineral 'Allantoin' loop_ _publ_author_name 'Xu B' 'Sung C' 'Han B' _journal_name_full 'Crystals' _journal_volume 1 _journal_year 2011 _journal_page_first 128 _journal_page_last 135 _publ_section_title ; Crystal structure characterization of natural allantoin from edible lichen Umbilicaria esculenta Note: T = 232 K ; _database_code_amcsd 0020954 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'O3 N4 C4 H6' _cell_length_a 8.0004 _cell_length_b 5.1487 _cell_length_c 14.7501 _cell_angle_alpha 90 _cell_angle_beta 92.9080 _cell_angle_gamma 90 _cell_volume 606.799 _exptl_crystal_density_diffrn 1.731 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) 0.23500 0.10730 0.24620 0.02400 O(2) 0.06900 0.32180 0.42110 0.02400 O(3) 0.63660 0.21250 0.43740 0.02800 N(1) 0.10680 0.32020 0.12720 0.02500 N(2) 0.21170 0.54460 0.25250 0.02100 N(3) 0.46620 0.48590 0.35000 0.02500 N(4) 0.34850 0.22700 0.44840 0.02200 C(1) 0.21620 0.35320 0.40720 0.01900 C(2) 0.49970 0.30170 0.41270 0.02100 C(3) 0.28870 0.55230 0.34200 0.02000 C(4) 0.18490 0.31320 0.20940 0.01900 H1A 0.08900 0.17870 0.09730 0.03000 H1B 0.07420 0.46630 0.10430 0.03000 H2 0.18200 0.68680 0.22570 0.02500 H3 0.54090 0.55690 0.31820 0.03000 H4 0.34020 0.11490 0.49110 0.02600 H5 0.27400 0.72670 0.36690 0.02300 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 O(1) 0.03100 0.01500 0.02500 0.00300 0.00100 0.00100 O(2) 0.02200 0.02500 0.02700 0.00100 0.00400 0.00300 O(3) 0.02200 0.03000 0.03300 0.00400 0.00000 0.00600 N(1) 0.03300 0.02000 0.02200 -0.00200 -0.00300 0.00000 N(2) 0.02900 0.01300 0.01900 0.00200 -0.00200 0.00200 N(3) 0.02000 0.02600 0.02800 -0.00200 0.00100 0.00800 N(4) 0.02200 0.02200 0.02100 0.00200 0.00200 0.00500 C(1) 0.02400 0.01600 0.01800 0.00100 0.00100 -0.00100 C(2) 0.02300 0.01900 0.02100 -0.00100 0.00000 -0.00100 C(3) 0.02300 0.01600 0.02000 -0.00100 0.00000 0.00000 C(4) 0.01900 0.01700 0.02000 0.00000 0.00400 0.00000