#------------------------------------------------------------------------------ #$Date: 2018-06-14 02:32:00 +0100 (Thu, 14 Jun 2018) $ #$Revision: 208360 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003171.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_2003171 loop_ _publ_author_name 'Tomasz A. Olszak' 'Piotr H. Sobczynski' 'Andrzej M. Brzozowski' 'Mieczyslaw J. Grabowski' 'Krzysztof Gwozdzinski' _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_coeditor_code KA1059 _journal_issue 1 _journal_name_full 'Acta Crystallographica C' _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_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 91.62(1) _cell_angle_beta 91.34(2) _cell_angle_gamma 102.2(2) _cell_formula_units_Z 2 _cell_length_a 6.400(1) _cell_length_b 10.767(1) _cell_length_c 11.203(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 58 _cell_measurement_theta_min 30 _cell_volume 753.9(2) _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 0.6602 _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.231(1) _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_size_rad ? _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 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 2003171 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) .2603(1) .2297(1) .0382(4) O(100) .2377(2) .1923(1) .1857(1) .0529(5) C(200) -.1104(3) .2192(1) .2150(1) .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) -.2713(1) .2785(1) .0394(5) O(1) -.4579(2) -.3821(1) .3204(1) .0580(6) C(1) -.2798(3) -.1712(2) .3666(1) .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) -.0282(1) .1848(1) .0340(5) O(3) .0253(2) -.0500(1) .1736(1) .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) .1105(42) .0278(25) .1850(22) .0842(83) H(300) -.3957(33) .2577(19) .2574(17) .0569(59) H(400) -.2548(36) .4534(21) .3675(19) .0708(68) H(500) .1352(34) .5246(21) .3768(19) .0658(64) H(600) .3437(36) .3932(20) .2898(19) .0661(66) H(311) -.3477(32) .1037(17) .1211(16) .0426(51) H(312) -.1253(28) .1092(16) .0587(16) .0379(47) H(111) -.4320(39) -.2580(25) .5085(22) .0798(79) H(112) -.3561(40) -.1088(25) .5331(23) .0834(82) H(113) -.5569(42) -.1659(23) .4523(22) .0750(85) H(121) .0326(39) -.1961(23) .3324(23) .0758(78) H(122) -.0852(36) -.2855(23) .4365(21) .0725(70) H(123) -.0013(39) -.1371(24) .4661(23) .0826(78) H(21) -.1558(32) .0205(19) .3641(18) .0512(55) H(22) -.4031(31) -.0151(17) .3135(16) .0443(52) H(41) -.2919(28) -.1258(16) .0222(16) .0388(47) H(42) -.4869(33) -.1058(18) .1101(17) .0523(57) H(511) -.0418(40) -.2774(23) .1445(21) .0731(73) H(512) -.2102(39) -.4130(25) .1394(22) .0810(77) H(513) -.1661(36) -.3321(21) .0231(22) .0710(70) H(521) -.5615(38) -.3360(23) -.0023(24) .0792(78) H(522) -.6959(44) -.3084(25) .1165(23) .0882(91) H(523) -.5929(42) -.4325(27) .1087(23) .0925(87)