#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202178.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_2202178 loop_ _publ_author_name 'Li, Cong' 'Chan, Kannie Wai Yan' 'Szeto, Lap' _publ_section_title ; N,N'-Bis(tert-butoxycarbonyl)thiourea ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o366 _journal_page_last o368 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac 'C11 H20 N2 O4 S' _chemical_formula_moiety 'C11 H20 N2 O4 S' _chemical_formula_sum 'C11 H20 N2 O4 S' _chemical_formula_weight 276.35 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.250(10) _cell_angle_beta 87.310(10) _cell_angle_gamma 74.270(10) _cell_formula_units_Z 2 _cell_length_a 6.171(2) _cell_length_b 11.334(3) _cell_length_c 11.653(3) _cell_measurement_temperature 298 _cell_volume 775.4(4) _diffrn_ambient_temperature 298 _exptl_crystal_density_diffrn 1.184 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 38 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2202178 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' 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 S1 0.0982(5) 0.0829(5) 0.0520(4) -0.0559(4) -0.0008(3) -0.0013(3) O1 0.0770(10) 0.0673(10) 0.0470(9) -0.0403(9) -0.0046(7) -0.0074(7) O2 0.1120(10) 0.116(2) 0.0500(10) -0.0730(10) 0.0067(9) -0.0140(9) O3 0.0790(10) 0.0820(10) 0.0459(9) -0.0475(9) 0.0074(7) -0.0172(8) O4 0.1010(10) 0.0750(10) 0.0538(10) -0.0560(10) 0.0000(8) -0.0064(8) N1 0.0790(10) 0.0690(10) 0.0460(10) -0.0430(10) 0.0024(9) -0.0100(8) N2 0.0800(10) 0.0660(10) 0.0480(10) -0.0430(10) 0.0031(9) -0.0121(9) C1 0.086(2) 0.102(2) 0.063(2) -0.041(2) -0.0170(10) -0.0050(10) C2 0.085(2) 0.093(2) 0.113(3) -0.027(2) 0.000(2) -0.044(2) C3 0.087(2) 0.080(2) 0.074(2) -0.047(2) -0.0090(10) -0.0090(10) C4 0.066(2) 0.0630(10) 0.0560(10) -0.0280(10) -0.0090(10) -0.0150(10) C5 0.068(2) 0.0650(10) 0.0480(10) -0.0290(10) -0.0020(10) -0.0080(10) C6 0.0620(10) 0.0560(10) 0.0500(10) -0.0250(10) 0.0003(10) -0.0107(10) C7 0.090(2) 0.105(2) 0.061(2) -0.040(2) -0.0020(10) -0.0250(10) C8 0.149(3) 0.083(2) 0.089(2) -0.012(2) -0.035(2) -0.009(2) C9 0.081(2) 0.143(3) 0.058(2) -0.046(2) 0.0120(10) -0.014(2) C10 0.0650(10) 0.070(2) 0.0450(10) -0.0240(10) 0.0010(10) -0.0090(10) C11 0.0660(10) 0.0600(10) 0.0490(10) -0.0290(10) 0.0030(10) -0.0120(10) 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_calc_attached_atom S1 0.34160(10) 0.46403(6) 0.35133(5) 0.0723(2) Uani ? ? O1 -0.0711(3) 0.18780(10) 0.38470(10) 0.0595(5) Uani ? ? O2 0.1220(3) 0.2897(2) 0.2535(2) 0.0842(7) Uani ? ? O3 0.3157(3) 0.35920(10) 0.76060(10) 0.0636(5) Uani ? ? O4 0.1290(3) 0.2465(2) 0.67950(10) 0.0704(6) Uani ? ? N1 0.1145(3) 0.3021(2) 0.4496(2) 0.0597(6) Uani ? ? N2 0.2920(3) 0.3867(2) 0.5710(2) 0.0595(6) Uani ? ? C1 -0.2676(5) 0.1982(3) 0.2029(2) 0.0809(10) Uani ? ? C2 0.0682(5) 0.0223(3) 0.2682(3) 0.0930(10) Uani ? ? C3 -0.2916(5) 0.0517(2) 0.3803(2) 0.0755(9) Uani ? ? C4 -0.1385(4) 0.1142(2) 0.3043(2) 0.0587(7) Uani ? ? C5 0.0600(4) 0.2630(2) 0.3487(2) 0.0579(7) Uani ? ? C6 0.2455(4) 0.3799(2) 0.4579(2) 0.0535(7) Uani ? ? C7 0.3783(5) 0.3898(3) 0.9475(2) 0.0813(10) Uani ? ? C8 0.3980(6) 0.1766(3) 0.9081(3) 0.1100(10) Uani ? ? C9 0.0285(5) 0.3381(3) 0.9062(2) 0.0910(10) Uani ? ? C10 0.2761(4) 0.3121(2) 0.8828(2) 0.0586(7) Uani ? ? C11 0.2348(4) 0.3222(2) 0.6732(2) 0.0555(7) Uani ? ? H1N 0.0581 0.2735 0.5143 0.0717 Uani ? ? H1A -0.1761 0.2461 0.1620 0.0971 Uani ? ? H1B -0.3086 0.1497 0.1523 0.0971 Uani ? ? H1C -0.3996 0.2518 0.2304 0.0971 Uani ? ? H2N 0.3682 0.4391 0.5793 0.0714 Uani ? ? H2A 0.1381 -0.0309 0.3350 0.1121 Uani ? ? H2B 0.0272 -0.0254 0.2168 0.1121 Uani ? ? H2C 0.1702 0.0651 0.2301 0.1121 Uani ? ? H3A -0.4146 0.1128 0.4061 0.0906 Uani ? ? H3B -0.3465 0.0012 0.3372 0.0906 Uani ? ? H3C -0.2101 0.0017 0.4455 0.0906 Uani ? ? H7A 0.3627 0.3669 1.0288 0.0975 Uani ? ? H7B 0.5334 0.3763 0.9280 0.0975 Uani ? ? H7C 0.3029 0.4749 0.9265 0.0975 Uani ? ? H8A 0.3719 0.1461 0.9866 0.1320 Uani ? ? H8B 0.3441 0.1321 0.8581 0.1320 Uani ? ? H8C 0.5548 0.1662 0.8954 0.1320 Uani ? ? H9A -0.0383 0.4249 0.8915 0.1097 Uani ? ? H9B -0.0369 0.2979 0.8569 0.1097 Uani ? ? H9C 0.0035 0.3082 0.9849 0.1097 Uani ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C6 ? ? 1.637(2) yes O1 C4 ? ? 1.487(3) yes O1 C5 ? ? 1.337(3) yes O2 C5 ? ? 1.179(3) yes O3 C10 ? ? 1.477(3) yes O3 C11 ? ? 1.323(3) yes O4 C11 ? ? 1.203(3) yes N1 C5 ? ? 1.402(3) yes N1 C6 ? ? 1.364(3) yes N1 H1N ? ? 0.870 no N2 C6 ? ? 1.380(3) yes N2 C11 ? ? 1.383(3) yes N2 H2N ? ? 0.870 no C1 C4 ? ? 1.508(3) yes C1 H1A ? ? 0.950 no C1 H1B ? ? 0.950 no C1 H1C ? ? 0.950 no C2 C4 ? ? 1.500(4) yes C2 H2A ? ? 0.950 no C2 H2B ? ? 0.950 no C2 H2C ? ? 0.950 no C3 C4 ? ? 1.508(4) yes C3 H3A ? ? 0.950 no C3 H3B ? ? 0.950 no C3 H3C ? ? 0.950 no C7 C10 ? ? 1.514(4) yes C7 H7A ? ? 0.950 no C7 H7B ? ? 0.950 no C7 H7C ? ? 0.950 no C8 C10 ? ? 1.505(4) yes C8 H8A ? ? 0.950 no C8 H8B ? ? 0.950 no C8 H8C ? ? 0.950 no C9 C10 ? ? 1.495(4) yes C9 H9A ? ? 0.950 no C9 H9B ? ? 0.950 no C9 H9C ? ? 0.950 no