data_2007434 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 969 _journal_page_last 972 _publ_section_title ; 8-Aminocaprylic Acid. ; loop_ _publ_author_name 'Dobson, Allison J.' 'Gerkin, Roger E.' _chemical_name_common '8-aminocaprylic acid' _chemical_formula_moiety 'C8 H17 N O2 ' _chemical_formula_sum 'C8 H17 N O2' _chemical_formula_weight 159.23 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 4.6150(10) _cell_length_b 7.5190(10) _cell_length_c 24.9700(10) _cell_angle_alpha 90 _cell_angle_beta 90.65(2) _cell_angle_gamma 90 _cell_volume 866.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.221 _diffrn_ambient_temperature 296 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_calc_attached_atom O1 .1568(3) .5978(2) .29166(5) .0554(5) Uij ? ? O2 -.0233(3) .8621(2) .30785(5) .0651(5) Uij ? ? N1 .1154(4) .7325(3) .72417(5) .0359(5) Uij ? ? C1 .1332(4) .7341(3) .31978(6) .0339(5) Uij ? ? C2 .3116(4) .7448(3) .37124(7) .0396(6) Uij ? ? C3 .1265(4) .7498(3) .42129(6) .0356(5) Uij ? ? C4 .3035(4) .7525(3) .47311(6) .0367(6) Uij ? ? C5 .1227(4) .7523(3) .52345(6) .0373(5) Uij ? ? C6 .3005(4) .7530(3) .57511(6) .0372(6) Uij ? ? C7 .1184(4) .7487(3) .62517(6) .0347(5) Uij ? ? C8 .3000(4) .7447(3) .67595(6) .0340(5) Uij ? ? H1 .431(4) .850(3) .3701(7) .067(7) Uiso ? ? H2 .442(4) .646(2) .3729(7) .059(6) Uiso ? ? H3 .001(4) .856(2) .4196(6) .052(6) Uiso ? ? H4 -.003(4) .646(2) .4215(6) .053(6) Uiso ? ? H5 .430(4) .856(2) .4725(6) .052(6) Uiso ? ? H6 .432(4) .650(2) .4735(6) .051(6) Uiso ? ? H7 -.007(3) .648(2) .5230(6) .048(6) Uiso ? ? H8 -.008(3) .853(2) .5234(6) .044(5) Uiso ? ? H9 .425(3) .854(2) .5753(6) .048(6) Uiso ? ? H10 .428(3) .653(2) .5752(6) .047(6) Uiso ? ? H11 -.017(3) .648(2) .6242(6) .039(5) Uiso ? ? H12 -.013(3) .848(2) .6261(6) .040(5) Uiso ? ? H13 .416(3) .856(2) .6793(6) .048(5) Uiso ? ? H14 .432(3) .640(2) .6766(6) .047(5) Uiso ? ? H1N -.003(4) .831(3) .7278(8) .081(8) Uiso ? ? H2N -.016(4) .622(3) .7212(8) .093(8) Uiso ? ? H3N .244(4) .719(2) .7571(7) .064(6) Uiso ? ? 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 O1 .0800(10) .0423(8) .0438(8) -.0076(8) -.0083(7) -.0103(7) O2 .0890(10) .0680(10) .0378(8) .0347(10) -.0236(8) -.0101(7) N1 .0425(10) .0450(10) .0198(7) -.0005(10) -.0023(7) -.0031(7) C1 .0410(10) .0430(10) .0174(8) -.0010(10) .0028(7) .0015(8) C2 .0410(10) .0550(10) .0226(8) .0030(10) -.0028(8) -.0014(10) C3 .0440(10) .0410(10) .0215(9) .0000(10) -.0036(8) -.0001(9) C4 .0450(10) .0450(10) .0208(8) .0000(10) -.0031(8) .0001(9) C5 .0490(10) .0410(10) .0216(8) .0000(10) -.0041(8) .0001(9) C6 .0450(10) .0450(10) .0215(9) -.0010(10) -.0035(8) .0004(9) C7 .0430(10) .0390(10) .0213(8) .0010(10) -.0036(8) -.0009(9) C8 .0390(10) .0410(10) .0213(8) .0020(10) -.0008(8) .0001(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 ? ? 1.248(2) yes O2 C1 ? ? 1.238(2) yes N1 C8 ? ? 1.486(2) yes N1 H1N ? ? .93(2) no N1 H2N ? ? 1.03(2) no N1 H3N ? ? 1.01(2) no C1 C2 ? ? 1.520(2) no C2 C3 ? ? 1.522(2) no C2 H1 ? ? .96(2) no C2 H2 ? ? .95(2) no C3 C4 ? ? 1.522(2) no C3 H3 ? ? .99(2) no C3 H4 ? ? .98(2) no C4 C5 ? ? 1.516(2) no C4 H5 ? ? .97(2) no C4 H6 ? ? .97(2) no C5 C6 ? ? 1.521(2) no C5 H7 ? ? .99(2) no C5 H8 ? ? .97(2) no C6 C7 ? ? 1.514(2) no C6 H9 ? ? .95(2) no C6 H10 ? ? .96(2) no C7 C8 ? ? 1.512(2) no C7 H11 ? ? .98(2) no C7 H12 ? ? .97(2) no C8 H13 ? ? 1.00(2) no C8 H14 ? ? 1.00(2) no