#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/1/1101126.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_1101126 _journal_name_full 'Journal of Molecular Structure' _journal_volume 344 _journal_page_first 257 _journal_page_last 264 _journal_year 1995 _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'M. Purificaci\'on S\'anchez' 'M. Angustias Romero' 'Juan M. Salas' 'Diego J. C\'ardenas' 'Jos\'e Molina' 'Miguel Quir\'os' _publ_section_title ; Molecular orbital study of 8-azaxanthine derivatives and crystal structure of 1,3-dimethyl-8-azaxanthine monohydrate ; _chemical_formula_sum 'C6 H9 N5 O3' _[local]_cod_chemical_formula_sum_orig 'C6 H9 N5 O3 ' _chemical_formula_weight 199.17 _symmetry_cell_setting Monoclinic _cell_length_a 10.679(2) _cell_length_b 5.814(1) _cell_length_c 13.794(3) _cell_angle_alpha 90.0000 _cell_angle_beta 97.31(3) _cell_angle_gamma 90.0000 _cell_volume 849.5(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.56 _cell_measurement_temperature 293 _refine_ls_R_factor_obs 0.081 _refine_ls_wR_factor_obs 0.035 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 N1 0.2404(5) -0.216(1) 0.5882(4) 0.037(4) Uani C1 0.1173(6) -0.329(1) 0.5601(5) 0.058(6) Uani H11 0.0693(6) -0.211(1) 0.5237(5) 0.11(1) Uiso H12 0.0787(6) -0.366(1) 0.6173(5) 0.11(1) Uiso H13 0.1193(6) -0.464(1) 0.5201(5) 0.11(1) Uiso C2 0.3140(7) -0.321(1) 0.6683(5) 0.041(5) Uani O2 0.2790(5) -0.4935(9) 0.7060(3) 0.056(4) Uani N3 0.4295(5) -0.222(1) 0.7006(3) 0.040(4) Uani C3 0.5041(7) -0.316(1) 0.7880(4) 0.057(6) Uani H31 0.5898(7) -0.262(1) 0.7971(4) 0.11(1) Uiso H32 0.5031(7) -0.481(1) 0.7911(4) 0.11(1) Uiso H33 0.4598(7) -0.254(1) 0.8385(4) 0.11(1) Uiso C4 0.4625(6) -0.022(1) 0.6568(4) 0.031(5) Uani C5 0.3879(6) 0.080(1) 0.5785(4) 0.031(4) Uani C6 0.2690(6) -0.014(1) 0.5400(5) 0.039(5) Uani O6 0.1944(4) 0.0665(9) 0.4740(3) 0.057(4) Uani N7 0.4454(5) 0.269(1) 0.5513(4) 0.040(4) Uani N8 0.5506(5) 0.275(1) 0.6136(4) 0.043(4) Uani H8 0.613(6) 0.38(1) 0.612(6) 0.13(2) Uiso N9 0.5683(5) 0.100(1) 0.6810(4) 0.046(4) Uani O1W 0.7400(5) 0.583(1) 0.6462(4) 0.063(4) Uani H1W 0.748(8) 0.69(1) 0.604(5) 0.13(2) Uiso H2W 0.796(6) 0.56(2) 0.696(4) 0.13(2) Uiso 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 0.039(4) 0.035(4) 0.035(3) -0.003(3) 0.003(3) -0.003(3) C1 0.048(5) 0.063(7) 0.062(6) -0.006(5) -0.005(4) -0.028(5) C2 0.043(5) 0.037(5) 0.040(5) -0.011(4) 0.017(4) -0.000(4) O2 0.077(4) 0.039(4) 0.050(3) 0.010(3) 0.018(3) -0.017(3) N3 0.047(4) 0.041(4) 0.031(4) 0.004(3) 0.006(3) 0.000(4) C3 0.078(6) 0.054(6) 0.036(5) 0.007(4) -0.003(4) 0.008(5) C4 0.028(4) 0.034(5) 0.031(4) -0.004(4) 0.010(3) 0.002(4) C5 0.031(4) 0.030(5) 0.031(4) -0.009(4) 0.002(3) -0.008(4) C6 0.047(5) 0.029(5) 0.040(5) -0.001(4) 0.010(4) 0.002(4) O6 0.054(4) 0.061(4) 0.055(4) 0.014(3) -0.011(3) -0.007(3) N7 0.034(3) 0.033(4) 0.051(4) -0.005(3) 0.002(3) -0.013(4) N8 0.038(4) 0.039(4) 0.051(4) -0.006(4) 0.009(3) -0.011(4) N9 0.046(4) 0.044(5) 0.048(4) -0.000(4) 0.002(3) -0.003(4) O1W 0.060(4) 0.064(4) 0.061(5) 0.024(3) -0.022(3) -0.023(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.477(8) . yes C1 H11 0.9600 . no C1 H12 0.9600 . no C1 H13 0.9600 . no N1 C2 1.411(8) . yes C2 O2 1.212(9) . yes C2 N3 1.382(9) . yes N3 C3 1.463(8) . yes C3 H31 0.9600 . no C3 H32 0.9600 . no C3 H33 0.9600 . no N3 C4 1.379(9) . yes C4 C5 1.389(8) . yes N1 C6 1.400(9) . yes C5 C6 1.421(9) . yes C6 O6 1.225(8) . yes C5 N7 1.339(9) . yes N7 N8 1.325(7) . yes N8 H8 0.92(6) . no C4 N9 1.338(8) . yes N8 N9 1.375(8) . yes O1W H1W 0.86(7) . no O1W H2W 0.86(5) . no