#------------------------------------------------------------------------------ #$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $ #$Revision: 205898 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001964.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2001964 loop_ _publ_author_name 'Hempel, A.' 'Camerman, N.' 'Hamodrakas, S. J.' 'Ottensmeyer, F. P.' 'Troganis, A.' 'Stassinopoulou, C. I.' 'Camerman, A.' _publ_section_title ; 2,2,6,6-Tetramethylpiperidine-1-oxyl-4-yl \a-D-glucopyranoside ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 298 _journal_page_last 300 _journal_paper_doi 10.1107/S0108270192006929 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C15 H28 N O7' _chemical_formula_weight 334.39 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 91.19(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.239(4) _cell_length_b 14.475(6) _cell_length_c 6.404(3) _cell_volume 856.3(7) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.766 _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_meas 1.297 _exptl_crystal_F_000 362 _cod_data_source_file br1005.cif _cod_data_source_block br1005_structure_1_of_1 _cod_original_cell_volume 856.25 _cod_original_formula_sum 'C15 H28 N1 O7' _cod_database_code 2001964 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,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 O(1) .0785(3) .3230(3) .1332(3) .0333(13) O(2) .0346(3) .5126(3) -.2427(5) .0377(14) O(3) .2628(3) .2393(3) -.0177(3) .0411(14) O(4) .6740(3) .0245(3) .3625(5) .0493(16) C(5) .0388(3) .2524(3) -.2071(6) .0328(18) O(6) .0895(3) .1882(3) -.3546(5) .0519(18) C(7) .0208(3) .4232(3) -.1541(6) .0288(17) C(8) .0529(3) .3476(3) -.3070(6) .0279(17) O(9) -.0474(3) .3549(3) -.4779(3) .0368(13) O(10) -.0377(3) .5056(3) .2558(5) .0471(17) C(11) .3404(5) .0890(3) .0913(6) .039(2) N(12) .5738(3) .0751(3) .2813(5) .0346(16) C(13) .1174(3) .4095(3) .0392(6) .0313(18) C(14) .1133(3) .2451(3) .0066(6) .0336(18) C(15) .4887(5) .2278(3) .1569(6) .041(2) C(16) .3382(3) .1906(3) .1484(6) .0339(18) C(17) .5928(3) .1772(3) .3063(6) .038(2) C(18) .4314(3) .0292(3) .2417(6) .0357(19) C(19) .1064(5) .4869(3) .1979(6) .043(2) C(20) .3573(6) .0125(5) .4487(7) .056(3) C(21) .4620(6) -.0627(3) .1348(9) .056(3) C(22) .7473(5) .2008(3) .2506(9) .056(3) C(23) .5669(6) .2030(5) .5345(7) .066(3) H(O2) .117(6) .521(4) -.277(9) ? H(O6) .0744 .1352 -.3259 ? H(O9) -.015(6) .326(4) -.570(9) ? H(O1O) -.0406 .4621 .3328 ? H(C5) -.076(5) .243(4) -.183(7) ? H(C7) -.091(6) .415(4) -.117(8) ? H(C8) .151(6) .356(4) -.350(9) ? H(C11)1 .388(5) .082(4) -.049(9) ? H(C11)2 .238(6) .074(4) .101(8) ? H(C13) .218(6) .408(4) -.007(8) ? H(C14) .087(6) .194(4) .077(8) ? H(C15)1 .531(5) .226(4) .011(9) ? H(C15)2 .491(5) .287(4) .206(8) ? H(C16) .286(5) .197(4) .290(8) ? H(C19)1 .135(6) .543(4) .140(9) ? H(C19)2 .170(5) .472(4) .317(9) ? H(C20)1 .2648(6) -.0313(5) .4163(7) ? H(C20)2 .3210(6) .0772(5) .5131(7) ? H(C20)3 .4291(6) -.0214(5) .5597(7) ? H(C21)1 .3564(6) -.0926(3) .1055(10) ? H(C21)2 .5238(6) -.1068(3) .2392(10) ? H(C21)3 .5178(6) -.0559(3) -.0109(10) ? H(C22)1 .7422(5) .2748(3) .2673(10) ? H(C22)2 .7785(5) .1836(3) .0938(10) ? H(C22)3 .8260(5) .1731(3) .3609(10) ? H(C23)1 .6047(6) .2714(5) .5744(7) ? H(C23)2 .6238(6) .1527(5) .6298(7) ? H(C23)3 .4523(6) .1984(5) .5619(7) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(11) C(18) C(20) 112.7(4) C(11) C(18) N(12) 109.0(3) C(20) C(18) N(12) 109.5(4) C(18) N(12) O(4) 116.1(3) O(4) N(12) C(17) 116.1(3) N(12) C(17) C(23) 108.8(4) C(22) C(17) C(23) 109.6(3) C(17) C(15) C(16) 115.0(4) O(3) C(14) C(5) 109.4(3) O(1) C(14) C(5) 110.6(3) C(14) C(5) C(8) 113.6(3) C(5) C(8) O(9) 109.2(3) O(9) C(8) C(7) 108.3(3) C(8) C(7) C(13) 108.3(3) C(7) C(13) C(19) 113.7(3) C(19) C(13) O(1) 110.0(6) C(13) O(1) C(14) 112.9(3) O(3) C(16) C(11) 107.7(3) C(11) C(16) C(15) 110.0(3) C(11) C(18) C(21) 108.3(4) C(20) C(18) C(21) 110.0(4) C(21) C(18) N(12) 107.2(3) C(18) N(12) C(17) 124.1(3) N(12) C(17) C(22) 107.8(3) N(12) C(17) C(15) 109.6(3) C(23) C(17) C(15) 111.8(4) O(3) C(14) O(1) 110.2(3) C(14) C(5) O(6) 113.9(3) O(6) C(5) C(8) 106.3(3) C(5) C(8) C(7) 108.3(3) C(8) C(7) O(2) 112.5(3) O(2) C(7) C(13) 112.8(3) C(7) C(13) O(1) 107.7(3) C(13) C(19) O(10) 113.2(4) C(14) O(3) C(16) 114.2(3) O(3) C(16) C(15) 106.6(3) C(16) C(11) C(18) 113.9(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(3) C(14) 1.396(5) C(14) C(5) 1.523(5) C(5) C(8) 1.525(5) C(8) C(7) 1.503(5) C(7) C(13) 1.525(5) C(13) O(1) 1.440(5) O(1) C(14) 1.428(5) C(5) O(6) 1.413(5) C(8) O(9) 1.423(5) C(7) O(2) 1.418(5) C(13) C(19) 1.516(6) C(19) O(10) 1.417(6) O(3) C(16) 1.445(4) C(16) C(15) 1.491(6) C(15) C(17) 1.529(6) C(17) N(12) 1.495(5) N(12) C(18) 1.491(5) C(18) C(11) 1.533(6) C(11) C(16) 1.516(6) C(17) C(23) 1.532(6) C(17) C(22) 1.517(6) C(18) C(20) 1.524(6) C(18) C(21) 1.526(6) N(12) O(4) 1.282(4)