#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013799.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_2013799 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o15 _journal_page_last o18 _publ_section_title ; 2-Amino-5-nitrothiazole monoethanol solvate: triply-interwoven hydrogen-bonded sheets containing centrosymmetric R~2~^2^(8) and R~10~^10^(38) rings ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _chemical_formula_moiety 'C3 H3 N3 O2 S, C2 H6 O' _chemical_formula_sum 'C5 H9 N3 O3 S' _chemical_formula_iupac 'C3 H3 N3 O2 S, C2 H6 O' _chemical_formula_weight 191.22 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 13.562(2) _cell_length_b 5.3311(8) _cell_length_c 13.142(2) _cell_angle_alpha 90 _cell_angle_beta 117.900(6) _cell_angle_gamma 90 _cell_volume 839.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.512 _diffrn_ambient_temperature 120(2) 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 C1 0.3344(4) -0.0905(9) 0.5364(4) 0.0294(12) Uani d . 1 . . C C2 0.3698(4) 0.2328(9) 0.4305(4) 0.0322(12) Uani d . 1 . . C C3 0.4228(4) 0.0601(9) 0.6007(4) 0.0315(12) Uani d . 1 . . C N1 0.2957(3) -0.2868(7) 0.5767(3) 0.0338(10) Uani d . 1 . . N N2 0.3705(3) 0.3908(7) 0.3542(3) 0.0335(11) Uani d . 1 . . N N3 0.4439(3) 0.2444(7) 0.5433(3) 0.0335(11) Uani d . 1 . . N O1 0.3418(3) -0.3402(6) 0.6804(3) 0.0412(10) Uani d . 1 . . O O2 0.2118(3) -0.4074(6) 0.5054(3) 0.0397(10) Uani d . 1 . . O S 0.27102(10) -0.0067(2) 0.39302(10) 0.0335(4) Uani d . 1 . . S C4 0.0716(4) 0.2864(10) 0.1230(4) 0.0435(14) Uani d . 1 . . C C5 0.0552(5) 0.4958(10) 0.1903(4) 0.0488(15) Uani d . 1 . . C O3 0.1821(3) 0.3113(7) 0.1364(3) 0.0490(11) Uani d . 1 . . O H3 0.4670 0.0369 0.6813 0.038 Uiso calc R 1 . . H H2A 0.4208 0.5107 0.3760 0.040 Uiso calc R 1 . . H H2B 0.3205 0.3767 0.2814 0.040 Uiso calc R 1 . . H H4A 0.0627 0.1219 0.1527 0.052 Uiso calc R 1 . . H H4B 0.0159 0.2987 0.0407 0.052 Uiso calc R 1 . . H H5A 0.1068 0.4739 0.2723 0.073 Uiso calc R 1 . . H H5B -0.0218 0.4929 0.1783 0.073 Uiso calc R 1 . . H H5C 0.0699 0.6569 0.1640 0.073 Uiso calc R 1 . . H H3A 0.1972 0.1859 0.1075 0.059 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 C1 0.031(3) 0.030(2) 0.029(3) 0.000(2) 0.016(2) 0.002(2) C2 0.026(3) 0.033(3) 0.036(3) 0.003(2) 0.013(2) -0.001(2) C3 0.025(3) 0.040(3) 0.026(3) 0.005(2) 0.010(2) 0.000(2) N1 0.030(2) 0.043(2) 0.030(2) -0.001(2) 0.016(2) 0.003(2) N2 0.031(2) 0.036(2) 0.032(2) -0.0023(19) 0.0130(19) 0.0051(19) N3 0.031(2) 0.028(2) 0.038(3) -0.0002(19) 0.014(2) 0.0012(19) O1 0.045(2) 0.045(2) 0.029(2) -0.0037(18) 0.0136(17) 0.0056(16) O2 0.031(2) 0.043(2) 0.036(2) -0.0130(17) 0.0078(17) -0.0016(16) S 0.0304(7) 0.0343(7) 0.0299(7) -0.0042(6) 0.0092(5) 0.0016(6) C4 0.037(3) 0.051(3) 0.039(3) 0.002(3) 0.015(3) 0.004(3) C5 0.040(3) 0.062(4) 0.048(3) 0.005(3) 0.023(3) -0.009(3) O3 0.037(2) 0.053(3) 0.059(3) -0.0042(18) 0.0242(19) -0.0219(19) 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 S C1 . 1.724(5) y C1 C3 . 1.359(7) y C3 N3 . 1.349(6) y N3 C2 . 1.348(6) y S C2 . 1.746(5) y C1 N1 . 1.382(6) y C2 N2 . 1.312(6) y C3 H3 . 0.95 no N1 O1 . 1.238(5) no N1 O2 . 1.260(5) no N2 H2A . 0.88 no N2 H2B . 0.88 no C4 O3 . 1.432(6) no C4 C5 . 1.503(7) no C4 H4A . 0.99 no C4 H4B . 0.99 no C5 H5A . 0.98 no C5 H5B . 0.98 no C5 H5C . 0.98 no O3 H3A . 0.84 no _cod_database_code 2013799