#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011666.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_2011666 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1465 _journal_page_last 1467 _publ_section_title ; Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: 2-nitrophenyl-\b-D-thiogalactopyranoside ; loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Wardell, James L.' _chemical_formula_moiety 'C12 H15 N O7 S' _chemical_formula_sum 'C12 H15 N O7 S' _chemical_formula_weight 317.31 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 8.2214(4) _cell_length_b 11.4293(5) _cell_length_c 14.3861(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1351.79(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.559 _diffrn_ambient_temperature 298(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 S1 .77449(5) .61321(4) .81936(2) .03595(10) Uani d . 1 . . S C11 .71053(17) .60652(12) .93619(9) .0288(3) Uani d . 1 . . C C12 .81725(18) .57723(12) 1.00849(10) .0304(3) Uani d . 1 . . C N1 .99067(17) .55948(11) .99031(9) .0369(3) Uani d . 1 . . N O11 1.03245(16) .52698(13) .91302(9) .0552(4) Uani d . 1 . . O O12 1.08659(16) .57771(12) 1.05384(9) .0542(3) Uani d . 1 . . O C13 .7683(2) .56643(15) 1.10035(11) .0403(4) Uani d . 1 . . C C14 .6093(2) .58725(16) 1.12318(11) .0458(4) Uani d . 1 . . C C15 .5008(2) .62165(16) 1.05453(12) .0423(4) Uani d . 1 . . C C16 .54973(19) .62961(14) .96273(11) .0353(3) Uani d . 1 . . C C21 .62772(17) .71145(13) .76760(9) .0306(3) Uani d . 1 . . C C22 .71078(17) .76739(12) .68327(10) .0303(3) Uani d . 1 . . C O2 .84180(15) .83866(11) .71266(8) .0452(3) Uani d . 1 . . O C23 .59022(19) .84516(13) .63260(10) .0314(3) Uani d . 1 . . C O3 .66404(13) .88920(10) .54919(7) .0399(2) Uani d . 1 . . O C24 .43542(18) .78063(13) .60848(10) .0315(3) Uani d . 1 . . C O4 .47163(14) .69812(11) .53711(7) .0401(3) Uani d . 1 . . O C25 .36809(17) .72243(14) .69650(10) .0331(3) Uani d . 1 . . C C26 .2202(2) .64512(16) .68063(12) .0433(4) Uani d . 1 . . C O6 .09260(10) .71183(8) .64071(8) .0573(4) Uani d . 1 . . O O5 .48775(10) .64780(8) .73943(7) .0337(2) Uani d . 1 . . O H13 .8428 .5453 1.1460 .048 Uiso calc R 1 . . H H14 .5742 .5784 1.1842 .055 Uiso calc R 1 . . H H15 .3940 .6396 1.0704 .051 Uiso calc R 1 . . H H16 .4742 .6508 .9176 .042 Uiso calc R 1 . . H H21 .5969 .7721 .8124 .037 Uiso calc R 1 . . H H22 .7507 .7063 .6413 .036 Uiso calc R 1 . . H H2 .9281 .8063 .7002 .054 Uiso calc R 1 . . H H23 .5628 .9115 .6728 .038 Uiso calc R 1 . . H H3 .7480 .9241 .5624 .060 Uiso calc R 1 . . H H24 .3553 .8368 .5850 .038 Uiso calc R 1 . . H H4 .3887 .6623 .5231 .060 Uiso calc R 1 . . H H25 .3384 .7839 .7408 .040 Uiso calc R 1 . . H H26A .2487 .5811 .6395 .052 Uiso calc R 1 . . H H26B .1845 .6122 .7393 .052 Uiso calc R 1 . . H H6 .0852 .6964 .5852 .086 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 .03172(18) .0494(2) .02675(16) .01206(17) -.00061(14) .00108(15) C11 .0280(7) .0307(6) .0277(6) -.0007(6) -.0014(5) -.0009(5) C12 .0280(8) .0301(6) .0330(7) .0032(5) -.0020(6) -.0007(5) N1 .0330(7) .0378(6) .0397(7) .0087(6) -.0038(6) .0028(6) O11 .0453(7) .0764(9) .0440(7) .0283(7) .0025(6) .0005(6) O12 .0364(6) .0650(8) .0611(8) .0055(6) -.0171(6) -.0064(6) C13 .0447(9) .0456(8) .0306(7) .0022(8) -.0064(7) .0011(6) C14 .0499(10) .0566(10) .0309(8) .0023(9) .0087(7) .0010(7) C15 .0321(8) .0490(9) .0457(9) .0004(7) .0103(7) -.0019(7) C16 .0266(7) .0417(8) .0377(7) .0012(6) -.0013(6) .0033(6) C21 .0254(7) .0390(7) .0272(6) .0034(6) -.0031(5) .0001(6) C22 .0240(6) .0370(7) .0297(6) .0002(6) -.0016(6) -.0014(6) O2 .0293(6) .0516(6) .0547(7) -.0093(5) -.0084(5) .0009(5) C23 .0288(7) .0342(7) .0311(7) .0031(6) .0016(6) .0001(5) O3 .0369(6) .0446(6) .0384(5) -.0051(5) .0008(5) .0094(5) C24 .0272(7) .0379(7) .0293(7) .0060(6) -.0036(6) .0002(6) O4 .0379(6) .0514(6) .0311(5) -.0070(5) .0019(5) -.0083(5) C25 .0240(7) .0457(8) .0295(7) .0046(6) -.0006(5) -.0007(6) C26 .0252(7) .0657(10) .0389(8) -.0046(7) -.0003(7) .0041(8) O6 .0268(6) .1052(11) .0399(6) .0087(7) -.0053(5) .0005(7) O5 .0255(5) .0426(5) .0330(5) -.0012(4) -.0041(4) .0055(4) 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 C11 C12 . 1.4013(19) y C12 C13 . 1.387(2) y C13 C14 . 1.369(3) y C14 C15 . 1.388(2) y C15 C16 . 1.384(2) y C16 C11 . 1.401(2) y C12 N1 . 1.464(2) y N1 O11 . 1.2215(18) y N1 O12 . 1.2250(18) y C13 H13 . .9300 no C14 H14 . .9300 no C15 H15 . .9300 no C16 H16 . .9300 no C21 O5 . 1.4205(16) y C21 C22 . 1.5320(19) no C21 H21 . .9800 no C22 O2 . 1.4151(17) y C22 C23 . 1.518(2) no C22 H22 . .9800 no O2 H2 . .8200 no C23 O3 . 1.4358(17) y C23 C24 . 1.511(2) no C23 H23 . .9800 no O3 H3 . .8200 no C24 O4 . 1.4255(18) y C24 C25 . 1.534(2) no C24 H24 . .9800 no O4 H4 . .8200 no C25 O5 . 1.4412(16) y C25 C26 . 1.520(2) no C25 H25 . .9800 no C26 O6 . 1.4186(19) y C26 H26A . .9700 no C26 H26B . .9700 no O6 H6 . .8200 no S1 C11 . 1.7628(14) y S1 C21 . 1.8086(14) y _cod_database_code 2011666