#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200018.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_2200018 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o75 _journal_page_last o76 _publ_section_title ; dl-Piperidine-2-carboxylic acid ; loop_ _publ_author_name 'Stapleton, Clynton P. D.' 'Tiekink, Edward R. T.' _chemical_name_common 'dl-homoproline, dl-pipecolic acid' _chemical_formula_sum 'C6 H11 N O2' _chemical_formula_weight 129.16 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.148(3) _cell_length_b 5.822(2) _cell_length_c 10.813(4) _cell_angle_alpha 90 _cell_angle_beta 110.39(2) _cell_angle_gamma 90 _cell_volume 657.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173.0(10) _exptl_crystal_density_diffrn 1.304 _diffrn_ambient_temperature 173.0(10) 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 O21 .09484(8) .37073(16) .30718(9) .0275(3) Uani d . 1 . . O O22 .18325(10) .20556(18) .50530(9) .0359(3) Uani d . 1 . . O N1 .13411(9) -.00698(16) .17974(9) .0175(3) Uani d . 1 . . N H1 .1467 .1219 .1366 .0342(13) Uiso d . 1 . . H H2 .0481 -.0174 .1663 .0342(13) Uiso d . 1 . . H C2 .20693(11) .01657(19) .32359(10) .0180(3) Uani d . 1 . . C H3 .1955 -.1282 .3680 .0342(13) Uiso d . 1 . . H C3 .34878(11) .0429(2) .34526(12) .0253(3) Uani d . 1 . . C H4 .3978 .0585 .4407 .0342(13) Uiso d . 1 . . H H5 .3624 .1835 .3004 .0342(13) Uiso d . 1 . . H C4 .39645(11) -.1668(3) .29050(13) .0315(3) Uani d . 1 . . C H6 .4874 -.1445 .3004 .0342(13) Uiso d . 1 . . H H7 .3905 -.3051 .3413 .0342(13) Uiso d . 1 . . H C5 .31718(12) -.2021(2) .14553(13) .0283(3) Uani d . 1 . . C H8 .3442 -.3461 .1141 .0342(13) Uiso d . 1 . . H H9 .3331 -.0735 .0933 .0342(13) Uiso d . 1 . . H C6 .17490(11) -.2146(2) .12337(11) .0227(3) Uani d . 1 . . C H10 .1256 -.2242 .0276 .0342(13) Uiso d . 1 . . H H11 .1568 -.3544 .1660 .0342(13) Uiso d . 1 . . H C21 .15627(11) .2162(2) .38344(11) .0204(3) Uani d . 1 . . C 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 O21 .0283(4) .0240(5) .0351(5) .0079(4) .0170(4) .0049(4) O22 .0577(7) .0307(6) .0238(5) .0092(4) .0196(4) -.0037(4) N1 .0182(5) .0180(5) .0171(5) -.0004(3) .0069(4) .0001(3) C2 .0199(5) .0196(6) .0156(5) .0022(4) .0075(4) .0004(4) C3 .0181(6) .0320(7) .0251(6) .0014(5) .0067(4) -.0073(5) C4 .0222(6) .0398(8) .0320(7) .0099(5) .0088(5) -.0073(6) C5 .0279(6) .0325(7) .0287(7) .0041(5) .0151(5) -.0059(5) C6 .0262(6) .0214(6) .0218(6) .0001(5) .0100(5) -.0045(4) C21 .0217(5) .0178(6) .0254(6) -.0009(4) .0128(4) -.0021(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 O21 C21 . 1.2508(15) ? O22 C21 . 1.2468(15) ? N1 C2 . 1.4891(15) ? N1 C6 . 1.4943(15) ? C2 C3 . 1.5234(16) ? C2 C21 . 1.5309(15) ? C3 C4 . 1.5305(18) ? C4 C5 . 1.5216(18) ? C5 C6 . 1.5210(16) ?