#------------------------------------------------------------------------------ #$Date: 2022-09-28 16:08:17 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010384.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_2010384 loop_ _publ_author_name 'Olszak, Tomasz A.' 'Sobczynski, Piotr H.' 'Brzozowski, A. M.' 'Grabowski, M. J.' 'Gwozdzinski, Krzysztof' _publ_section_title ; Piperidine Nitroxide Radicals with Heterocyclic Ring Substituents. 4-Hydroxy-2,2,6,6-tetramethyl-4-(2-pyridylmethyl 1-oxide)piperidine 1-oxide ; _journal_coden_ASTM CSCEE _journal_issue 1 _journal_name_full ; Acta Crystallographica, Section C: Crystal Structure Communications ; _journal_page_first 121 _journal_page_last 123 _journal_paper_doi 10.1107/s0108270194007791 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C15 H23 N2 O3' _chemical_formula_weight 279.4 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.620(10) _cell_angle_beta 91.34(2) _cell_angle_gamma 102.2(2) _cell_formula_units_Z 2 _cell_length_a 6.4000(10) _cell_length_b 10.7670(10) _cell_length_c 11.203(2) _cell_measurement_temperature 295(2) _cell_volume 753.9(2) _exptl_crystal_density_diffrn 1.2310(10) _refine_ls_R_factor_obs 0.045 _refine_ls_wR_factor_obs 0.043 _cod_depositor_comments ; Updated bibliographic information. Antanas Vaitkus, 2020-03-18 The following automatic conversions were performed: '_cell_measurement_temperature' value 'Room temperature' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2010384 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(100) .1062(2) .26030(10) .22970(10) .0382(4) O(100) .2377(2) .19230(10) .18570(10) .0529(5) C(200) -.1104(3) .21920(10) .21500(10) .0358(5) C(300) -.2397(3) .2912(2) .2678(2) .0469(7) C(400) -.1553(4) .4040(2) .3306(2) .0534(7) C(500) .0630(3) .4451(2) .3382(2) .0505(7) C(600) .1905(3) .3727(2) .2879(2) .0449(6) C(31) -.1974(3) .1037(2) .1366(2) .0387(6) N(1) -.3920(2) -.27130(10) .27850(10) .0394(5) O(1) -.4579(2) -.38210(10) .32040(10) .0580(6) C(1) -.2798(3) -.1712(2) .36660(10) .0416(5) C(11) -.4169(6) -.1776(3) .4764(2) .0671(11) C(12) -.0631(4) -.2012(2) .4020(2) .0567(8) C(2) -.2585(3) -.0394(2) .3128(2) .0396(6) C(3) -.1860(3) -.02820(10) .18480(10) .0340(5) O(3) .0253(2) -.05000(10) .17360(10) .0488(5) C(4) -.3407(3) -.1279(2) .1084(2) .0380(6) C(5) -.3674(3) -.2660(2) .1466(2) .0385(6) C(51) -.1821(4) -.3263(2) .1106(2) .0547(8) C(52) -.5746(4) -.3431(2) .0873(2) .0611(8) H(3) .111(4) .028(3) .185(2) .084(8) H(300) -.396(3) .2577(19) .2574(17) .057(6) H(400) -.255(4) .453(2) .3675(19) .071(7) H(500) .135(3) .525(2) .3768(19) .066(6) H(600) .344(4) .393(2) .2898(19) .066(7) H(311) -.348(3) .1037(17) .1211(16) .043(5) H(312) -.125(3) .1092(16) .0587(16) .038(5) H(111) -.432(4) -.258(3) .509(2) .080(8) H(112) -.356(4) -.109(3) .533(2) .083(8) H(113) -.557(4) -.166(2) .452(2) .075(9) H(121) .033(4) -.196(2) .332(2) .076(8) H(122) -.085(4) -.286(2) .437(2) .073(7) H(123) -.001(4) -.137(2) .466(2) .083(8) H(21) -.156(3) .0205(19) .3641(18) .051(6) H(22) -.403(3) -.0151(17) .3135(16) .044(5) H(41) -.292(3) -.1258(16) .0222(16) .039(5) H(42) -.487(3) -.1058(18) .1101(17) .052(6) H(511) -.042(4) -.277(2) .145(2) .073(7) H(512) -.210(4) -.413(3) .139(2) .081(8) H(513) -.166(4) -.332(2) .023(2) .071(7) H(521) -.562(4) -.336(2) -.002(2) .079(8) H(522) -.696(4) -.308(3) .117(2) .088(9) H(523) -.593(4) -.433(3) .109(2) .093(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N(100) O(100) 1.322(2) yes N(100) C(200) 1.368(2) yes N(100) C(600) 1.358(2) yes C(200) C(300) 1.380(3) yes C(200) C(31) 1.500(2) yes C(300) C(400) 1.385(3) yes C(400) C(500) 1.373(3) yes C(500) C(600) 1.363(3) yes C(31) C(3) 1.549(3) yes N(1) O(1) 1.284(2) yes N(1) C(1) 1.494(2) yes N(1) C(5) 1.491(3) yes C(1) C(11) 1.522(3) yes C(1) C(12) 1.535(3) yes C(1) C(2) 1.538(3) yes C(2) C(3) 1.518(3) yes C(3) O(3) 1.428(2) yes C(3) C(4) 1.525(2) yes C(4) C(5) 1.535(3) yes C(5) C(51) 1.524(3) yes C(5) C(52) 1.533(3) yes O(3) O(100) 2.673(2) yes O(3) H(3) 0.90(2) yes O(100) H(3) 1.79(3) yes C(300) H(300) 0.99(2) no C(400) H(400) 1.00(2) no C(500) H(500) 0.97(2) no C(600) H(600) 0.96(2) no C(31) H(311) 0.97(2) no C(31) H(312) 0.99(2) no C(11) H(111) 0.93(3) no C(11) H(112) 0.97(2) no C(11) H(113) 0.96(3) no C(12) H(121) 1.00(3) no C(12) H(122) 0.98(2) no C(12) H(123) 1.00(2) no C(2) H(21) 0.98(2) no C(2) H(22) 1.01(2) no O(3) H(3) 0.90(2) no C(4) H(41) 1.02(2) no C(4) H(42) 1.01(2) no C(51) H(511) 1.00(2) no C(51) H(512) 0.98(3) no C(51) H(513) 0.99(2) no C(52) H(521) 1.01(3) no C(52) H(522) 0.99(3) no C(52) H(523) 0.98(3) no