#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008337.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_2008337 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 624 _journal_page_last 626 _publ_section_title ; N,N-Bis(p-nitrophenylsulfonyl)cyclohexylamine ; loop_ _publ_author_name 'Brunzelle, Joseph S.' 'Curtis-Palmer, Veronica A.' 'Pavkovic, Stephen F.' _chemical_formula_moiety 'C18 H19 N3 O8 S2' _chemical_formula_sum 'C18 H19 N3 O8 S2' _chemical_formula_structural 'C18 H19 N3 O8 S2' _chemical_formula_weight 469.48 _chemical_melting_point .0000466 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 15.640(4) _cell_length_b 22.765(6) _cell_length_c 5.6810(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.663(5) _cell_angle_gamma 90.00 _cell_volume 2020.5(8) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.543 _exptl_crystal_density_meas 1.54(2) _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.0390 _refine_ls_wR_factor_obs 0.0969 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 0.16267(3) 0.44390(2) 0.21515(8) 0.04134(14) Uani d . 1 . S S2 0.25601(3) 0.52328(2) -0.07009(8) 0.04108(14) Uani d . 1 . S O1 0.18480(9) 0.40755(6) 0.4120(2) 0.0530(4) Uani d . 1 . O O2 0.11405(8) 0.49615(6) 0.2397(3) 0.0519(4) Uani d . 1 . O O3 0.33893(9) 0.52482(6) -0.1625(2) 0.0503(4) Uani d . 1 . O O4 0.18245(9) 0.52329(6) -0.2260(2) 0.0544(4) Uani d . 1 . O O5 0.27760(14) 0.73321(8) 0.7337(4) 0.0916(6) Uani d . 1 . O O6 0.1978(2) 0.77634(8) 0.4726(4) 0.1034(7) Uani d . 1 . O O7 0.02159(14) 0.24352(9) -0.5466(4) 0.0999(7) Uani d . 1 . O O8 -0.05495(13) 0.31587(9) -0.6737(3) 0.0884(6) Uani d . 1 . O N1 0.25543(9) 0.46399(6) 0.1033(3) 0.0377(3) Uani d . 1 . N N2 0.23926(14) 0.73477(8) 0.5438(4) 0.0633(5) Uani d . 1 . N N3 -0.00233(13) 0.29397(9) -0.5353(4) 0.0624(5) Uani d . 1 . N C1 0.33018(11) 0.42137(8) 0.1256(3) 0.0386(4) Uani d . 1 . C H1 0.31162(11) 0.38989(8) 0.2292(3) 0.046 Uiso calc R 1 . H C2 0.35068(13) 0.39154(9) -0.1036(3) 0.0491(5) Uani d . 1 . C H2A 0.37154(13) 0.42028(9) -0.2132(3) 0.059 Uiso calc R 1 . H H2B 0.29938(13) 0.37365(9) -0.1743(3) 0.059 Uiso calc R 1 . H C3 0.41878(14) 0.34459(9) -0.0532(4) 0.0540(5) Uani d . 1 . C H3A 0.39590(14) 0.31442(9) 0.0467(4) 0.065 Uiso calc R 1 . H H3B 0.43367(14) 0.32631(9) -0.2001(4) 0.065 Uiso calc R 1 . H C4 0.49843(13) 0.37079(10) 0.0673(4) 0.0581(6) Uani d . 1 . C H4A 0.53988(13) 0.33991(10) 0.1017(4) 0.070 Uiso calc R 1 . H H4B 0.52390(13) 0.39877(10) -0.0375(4) 0.070 Uiso calc R 1 . H C5 0.47709(13) 0.40124(10) 0.2931(4) 0.0549(5) Uani d . 1 . C H5A 0.52847(13) 0.41919(10) 0.3630(4) 0.066 Uiso calc R 1 . H H5B 0.45694(13) 0.37243(10) 0.4034(4) 0.066 Uiso calc R 1 . H C6 0.40874(12) 0.44829(8) 0.2510(3) 0.0442(4) Uani d . 1 . C H6A 0.39326(12) 0.46487(8) 0.4005(3) 0.053 Uiso calc R 1 . H H6B 0.43096(12) 0.47965(8) 0.1557(3) 0.053 Uiso calc R 1 . H C7 0.24821(12) 0.58414(8) 0.1209(3) 0.0396(4) Uani d . 1 . C C8 0.30201(15) 0.58900(9) 0.3193(4) 0.0561(6) Uani d . 1 . C H8 0.34032(15) 0.55899(9) 0.3594(4) 0.067 Uiso calc R 1 . H C9 0.29869(14) 0.63831(10) 0.4572(4) 0.0581(6) Uani d . 1 . C H9 0.33385(14) 0.64184(10) 0.5930(4) 0.070 Uiso calc R 1 . H C10 0.24292(13) 0.68216(8) 0.3919(4) 0.0464(5) Uani d . 1 . C C11 0.18946(14) 0.67846(9) 0.1949(4) 0.0572(6) Uani d . 1 . C H11 0.15252(14) 0.70914(9) 0.1533(4) 0.069 Uiso calc R 1 . H C12 0.19154(14) 0.62813(9) 0.0591(4) 0.0550(5) Uani d . 1 . C H12 0.15476(14) 0.62411(9) -0.0733(4) 0.066 Uiso calc R 1 . H C13 0.11056(11) 0.39955(8) -0.0027(3) 0.0413(4) Uani d . 1 . C C14 0.05055(12) 0.42376(9) -0.1606(4) 0.0459(5) Uani d . 1 . C H14 0.03651(12) 0.46336(9) -0.1512(4) 0.055 Uiso calc R 1 . H C15 0.01179(12) 0.38886(9) -0.3317(4) 0.0479(5) Uani d . 1 . C H15 -0.02942(12) 0.40426(9) -0.4377(4) 0.057 Uiso calc R 1 . H C16 0.03504(12) 0.33093(9) -0.3432(4) 0.0477(5) Uani d . 1 . C C17 0.09356(13) 0.30565(9) -0.1846(4) 0.0525(5) Uani d . 1 . C H17 0.10715(13) 0.26599(9) -0.1946(4) 0.063 Uiso calc R 1 . H C18 0.13115(13) 0.34029(9) -0.0122(4) 0.0513(5) Uani d . 1 . C H18 0.17029(13) 0.32421(9) 0.0980(4) 0.062 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 S1 0.0373(3) 0.0450(3) 0.0417(3) 0.0036(2) 0.0014(2) 0.0016(2) S2 0.0501(3) 0.0375(3) 0.0349(2) -0.0005(2) -0.0056(2) 0.0017(2) O1 0.0502(8) 0.0655(9) 0.0435(8) 0.0041(7) 0.0058(6) 0.0134(7) O2 0.0453(8) 0.0537(9) 0.0566(9) 0.0118(6) 0.0009(6) -0.0103(7) O3 0.0592(9) 0.0470(8) 0.0455(8) -0.0032(6) 0.0095(6) 0.0057(6) O4 0.0662(10) 0.0508(8) 0.0439(8) -0.0003(7) -0.0200(7) -0.0008(6) O5 0.121(2) 0.0670(12) 0.0842(14) -0.0050(10) -0.0200(12) -0.0313(10) O6 0.146(2) 0.0479(11) 0.115(2) 0.0299(11) -0.0105(14) -0.0142(11) O7 0.126(2) 0.0587(12) 0.112(2) 0.0015(11) -0.0246(13) -0.0286(11) O8 0.0933(14) 0.0855(14) 0.0828(13) 0.0024(11) -0.0333(11) -0.0136(10) N1 0.0357(8) 0.0358(8) 0.0413(9) 0.0016(6) -0.0002(6) 0.0039(6) N2 0.0759(14) 0.0393(11) 0.0756(15) -0.0087(9) 0.0128(12) -0.0092(10) N3 0.0638(13) 0.0536(12) 0.0697(13) -0.0099(9) 0.0023(10) -0.0094(10) C1 0.0379(10) 0.0367(9) 0.0413(10) 0.0020(8) 0.0018(8) 0.0039(8) C2 0.0518(12) 0.0482(12) 0.0469(11) 0.0038(9) -0.0018(9) -0.0083(9) C3 0.0594(13) 0.0458(12) 0.0573(13) 0.0080(10) 0.0071(10) -0.0046(10) C4 0.0452(12) 0.0584(14) 0.0711(15) 0.0124(10) 0.0070(10) 0.0050(11) C5 0.0450(12) 0.0596(13) 0.0590(13) 0.0051(10) -0.0093(10) 0.0014(11) C6 0.0428(11) 0.0458(11) 0.0434(11) 0.0017(9) -0.0044(8) -0.0013(9) C7 0.0422(10) 0.0353(9) 0.0407(10) -0.0013(8) -0.0037(8) 0.0018(8) C8 0.0662(14) 0.0439(12) 0.0558(13) 0.0136(10) -0.0220(10) -0.0073(9) C9 0.0656(15) 0.0513(13) 0.0554(13) 0.0029(10) -0.0203(11) -0.0106(10) C10 0.0532(12) 0.0333(10) 0.0530(12) -0.0062(8) 0.0062(9) -0.0035(9) C11 0.0627(14) 0.0430(12) 0.0650(14) 0.0128(10) -0.0081(11) 0.0012(10) C12 0.0587(14) 0.0510(12) 0.0534(13) 0.0078(10) -0.0166(10) 0.0003(10) C13 0.0336(10) 0.0396(10) 0.0507(11) -0.0006(8) 0.0026(8) 0.0028(8) C14 0.0387(10) 0.0381(10) 0.0605(13) 0.0051(8) 0.0001(9) 0.0011(9) C15 0.0374(10) 0.0474(12) 0.0583(13) 0.0013(9) -0.0039(9) 0.0025(10) C16 0.0405(11) 0.0449(11) 0.0580(13) -0.0085(9) 0.0041(9) -0.0038(9) C17 0.0525(13) 0.0348(11) 0.0700(14) -0.0011(9) 0.0018(10) 0.0017(10) C18 0.0471(12) 0.0403(11) 0.0658(14) 0.0021(9) -0.0044(10) 0.0100(10) 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 S1 O1 . 1.4211(14) yes S1 O2 . 1.4221(14) yes S1 N1 . 1.674(2) yes S1 C13 . 1.767(2) no S2 O4 . 1.4191(14) yes S2 O3 . 1.4220(14) yes S2 N1 . 1.671(2) yes S2 C7 . 1.768(2) no O5 N2 . 1.210(3) no O6 N2 . 1.206(3) no O7 N3 . 1.210(3) no O8 N3 . 1.218(3) no N1 C1 . 1.520(2) yes N2 C10 . 1.479(3) no N3 C16 . 1.477(3) no C1 C2 . 1.516(3) yes C1 C6 . 1.520(3) yes C2 C3 . 1.527(3) no C3 C4 . 1.516(3) no C4 C5 . 1.509(3) no C5 C6 . 1.524(3) no C7 C12 . 1.372(3) no C7 C8 . 1.379(3) no C8 C9 . 1.371(3) no C9 C10 . 1.366(3) no C10 C11 . 1.368(3) no C11 C12 . 1.383(3) no C13 C14 . 1.383(3) no C13 C18 . 1.389(3) no C14 C15 . 1.374(3) no C15 C16 . 1.370(3) no C16 C17 . 1.380(3) no C17 C18 . 1.369(3) no