#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014416.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_2014416 loop_ _publ_author_name 'Zhang, Xiaomei' 'Budow, Simone' 'Leonard, Peter' 'Eickmeier, Henning' 'Seela, Frank' _publ_section_title ; N^8^-(2'-O-Methylribofuranosyl)-8-aza-7-deazaadenine monohydrate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first o79 _journal_page_last o81 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'C11 H15 N5 O4, H2 O' _chemical_formula_moiety 'C11 H15 N5 O4, H2 O' _chemical_formula_sum 'C11 H17 N5 O5' _chemical_formula_weight 299.30 _space_group_IT_number 5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.00 _cell_angle_beta 93.128(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 17.263(2) _cell_length_b 7.5673(7) _cell_length_c 10.4757(8) _cell_measurement_temperature 293(2) _cell_volume 1366.4(2) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.455 _[local]_cod_cif_authors_sg_H-M 'C 2' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (35 times). '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2014416 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 0.39800(7) 0.6512(2) 0.44054(12) 0.0372(3) Uani d . 1 . . N C2 0.33762(9) 0.6695(2) 0.35419(13) 0.0375(3) Uani d . 1 . . C H2 0.3503 0.6630 0.2692 0.045 Uiso calc R 1 . . H N3 0.26362(8) 0.6953(2) 0.37155(11) 0.0385(3) Uani d . 1 . . N C4 0.24802(9) 0.6997(2) 0.49826(13) 0.0325(3) Uani d . 1 . . C C5 0.30550(7) 0.6797(2) 0.59851(12) 0.0310(3) Uani d . 1 . . C C6 0.38344(8) 0.6554(2) 0.56538(13) 0.0343(3) Uani d . 1 . . C N6 0.44266(8) 0.6404(3) 0.65129(14) 0.0481(4) Uani d . 1 . . N H6A 0.4891 0.6283 0.6266 0.058 Uiso calc R 1 . . H H6B 0.4346 0.6427 0.7315 0.058 Uiso calc R 1 . . H C7 0.26568(8) 0.6964(2) 0.70996(12) 0.0343(3) Uani d . 1 . . C H7A 0.2863 0.6906 0.7938 0.041 Uiso calc R 1 . . H N8 0.19129(6) 0.7226(2) 0.67070(11) 0.0325(2) Uani d . 1 . . N N9 0.17754(7) 0.7260(2) 0.54209(11) 0.0369(3) Uani d . 1 . . N C1' 0.12367(8) 0.7428(2) 0.74915(12) 0.0317(3) Uani d . 1 . . C H1' 0.0893 0.8349 0.7125 0.038 Uiso calc R 1 . . H C2' 0.07852(8) 0.5693(2) 0.75991(14) 0.0347(3) Uani d . 1 . . C H2' 0.0842 0.4917 0.6861 0.042 Uiso calc R 1 . . H O2' 0.00028(6) 0.6043(2) 0.78236(12) 0.0446(3) Uani d . 1 . . O C2'O -0.04690(10) 0.6348(4) 0.66917(19) 0.0540(5) Uani d . 1 . . C H2'1 -0.0260 0.7314 0.6226 0.081 Uiso calc R 1 . . H H2'2 -0.0987 0.6633 0.6914 0.081 Uiso calc R 1 . . H H2'3 -0.0480 0.5304 0.6171 0.081 Uiso calc R 1 . . H C3' 0.11598(9) 0.4924(2) 0.88289(15) 0.0370(3) Uani d . 1 . . C H3'1 0.1663 0.4410 0.8648 0.044 Uiso calc R 1 . . H O3' 0.07012(10) 0.3626(2) 0.93787(19) 0.0600(4) Uani d D 1 . . O H3' 0.0978(18) 0.352(7) 1.002(2) 0.090 Uiso d D 1 . . H C4' 0.12912(8) 0.6576(2) 0.96354(13) 0.0338(3) Uani d . 1 . . C H4' 0.0804 0.6913 1.0006 0.041 Uiso calc R 1 . . H O4' 0.15030(7) 0.79132(17) 0.87390(10) 0.0365(2) Uani d . 1 . . O C5' 0.19197(10) 0.6434(3) 1.06849(16) 0.0455(4) Uani d . 1 . . C H5'1 0.1810 0.5452 1.1242 0.055 Uiso calc R 1 . . H H5'2 0.2414 0.6215 1.0318 0.055 Uiso calc R 1 . . H O5' 0.19587(8) 0.8025(2) 1.14011(12) 0.0493(3) Uani d . 1 . . O H5' 0.2174 0.7836 1.2105 0.074 Uiso calc R 1 . . H O10 0.07920(16) 0.0607(3) 1.07967(19) 0.0786(6) Uani d D 1 . . O H10A 0.068(3) 0.070(9) 0.9897(13) 0.118 Uiso d D 1 . . H H10B 0.116(2) -0.028(5) 1.110(4) 0.118 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 0.0281(5) 0.0511(7) 0.0328(5) 0.0004(5) 0.0066(4) 0.0034(5) C2 0.0355(7) 0.0487(8) 0.0287(5) 0.0006(6) 0.0064(5) 0.0015(6) N3 0.0322(5) 0.0578(8) 0.0257(5) 0.0021(6) 0.0019(4) 0.0020(5) C4 0.0270(5) 0.0438(7) 0.0267(5) -0.0005(5) 0.0014(4) 0.0009(5) C5 0.0225(5) 0.0438(7) 0.0268(5) 0.0000(5) 0.0021(4) 0.0021(5) C6 0.0251(5) 0.0456(8) 0.0322(6) -0.0007(5) 0.0035(4) 0.0039(6) N6 0.0249(5) 0.0845(12) 0.0348(6) 0.0026(7) 0.0022(4) 0.0034(7) C7 0.0247(5) 0.0508(8) 0.0274(5) 0.0007(5) 0.0012(4) 0.0033(6) N8 0.0232(5) 0.0478(7) 0.0266(5) 0.0014(5) 0.0024(4) 0.0025(5) N9 0.0258(5) 0.0579(8) 0.0269(5) 0.0028(5) 0.0001(4) 0.0017(5) C1' 0.0259(5) 0.0419(7) 0.0276(5) 0.0031(5) 0.0041(4) 0.0004(5) C2' 0.0244(5) 0.0452(8) 0.0348(6) 0.0004(5) 0.0038(4) -0.0037(6) O2' 0.0221(4) 0.0719(9) 0.0400(5) 0.0015(5) 0.0035(4) 0.0039(6) C2'O 0.0306(7) 0.0834(15) 0.0472(9) 0.0015(9) -0.0044(6) 0.0038(10) C3' 0.0306(6) 0.0393(7) 0.0414(7) 0.0022(5) 0.0055(5) 0.0038(6) O3' 0.0558(8) 0.0524(8) 0.0724(10) -0.0076(7) 0.0096(7) 0.0214(8) C4' 0.0284(5) 0.0448(7) 0.0285(5) 0.0048(5) 0.0046(4) 0.0021(5) O4' 0.0402(5) 0.0412(5) 0.0284(4) -0.0040(5) 0.0041(4) -0.0022(4) C5' 0.0396(7) 0.0615(11) 0.0349(6) 0.0105(8) -0.0032(5) 0.0019(7) O5' 0.0515(7) 0.0621(8) 0.0332(5) 0.0013(7) -0.0080(4) 0.0023(6) O10 0.1197(18) 0.0606(10) 0.0554(9) 0.0317(12) 0.0059(10) 0.0026(8) 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 C6 . 1.3455(18) n N1 C2 . 1.349(2) n C2 N3 . 1.315(2) n C2 H2 . 0.9300 n N3 C4 . 1.3691(18) n C4 N9 . 1.3386(19) n C4 C5 . 1.4130(19) n C5 C7 . 1.3925(17) n C5 C6 . 1.4196(17) n C6 N6 . 1.3295(19) n N6 H6A . 0.8600 n N6 H6B . 0.8600 n C7 N8 . 1.3416(17) n C7 H7A . 0.9300 n N8 N9 . 1.3555(15) y N8 C1' . 1.4718(17) y C1' O4' . 1.4101(17) n C1' C2' . 1.534(2) n C1' H1' . 0.9800 n C2' O2' . 1.4086(17) y C2' C3' . 1.525(2) n C2' H2' . 0.9800 n O2' C2'O . 1.420(2) y C2'O H2'1 . 0.9600 n C2'O H2'2 . 0.9600 n C2'O H2'3 . 0.9600 n C3' O3' . 1.405(2) n C3' C4' . 1.519(2) n C3' H3'1 . 0.9800 n O3' H3' . 0.806(10) n C4' O4' . 1.4412(19) n C4' C5' . 1.506(2) n C4' H4' . 0.9800 n C5' O5' . 1.418(3) n C5' H5'1 . 0.9700 n C5' H5'2 . 0.9700 n O5' H5' . 0.8200 n O10 H10A . 0.954(10) n O10 H10B . 0.97(4) n