#------------------------------------------------------------------------------ #$Date: 2025-08-18 13:40:47 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301773 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100379.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_1100379 loop_ _publ_author_name 'Reetz, Manfred T.' 'R\"ohrig, Dirk' 'Harms, Klaus' 'Frenking, Gernot' _publ_section_title ; Stereoselective synthesis of \b-amino hydroxylamines ; _journal_coden_ASTM TELEAY _journal_issue 47 _journal_name_full 'Tetrahedron Letters' _journal_page_first 8765 _journal_page_last 8768 _journal_paper_doi 10.1016/s0040-4039(00)78492-9 _journal_volume 35 _journal_year 1994 _chemical_formula_sum 'C26 H28 N2 O2' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.310(2) _cell_length_b 18.718(2) _cell_length_c 23.545(4) _cod_database_code 1100379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.3746(7) 0.2949(4) 0.4923(3) O2 O 0.5127(5) 0.3212(3) 0.4235(2) N1 N 0.6173(7) 0.2861(4) 0.3916(3) N2 N 0.3931(6) 0.2009(3) 0.3443(2) C1 C 0.460(1) 0.2753(5) 0.4620(4) C2 C 0.5248(8) 0.2034(4) 0.4572(3) H1 H 0.4612(8) 0.1652(4) 0.4563(3) H2 H 0.5840(8) 0.1954(4) 0.4885(3) C3 C 0.5973(7) 0.2083(4) 0.4013(3) H3 H 0.6821(7) 0.1854(4) 0.4058(3) C4 C 0.7377(8) 0.3133(5) 0.4172(4) H4 H 0.8109(8) 0.2910(23) 0.3993(17) H5 H 0.7383(26) 0.3025(27) 0.4571(6) H6 H 0.7425(28) 0.3641(7) 0.4120(21) C5 C 0.5275(8) 0.1735(4) 0.3523(3) H7 H 0.5177(8) 0.1232(4) 0.3629(3) C6 C 0.6086(8) 0.1732(4) 0.2970(3) H8 H 0.5512(8) 0.1655(4) 0.2649(3) H9 H 0.6491(8) 0.2196(4) 0.2922(3) C7 C 0.8385(8) 0.1294(4) 0.3157(2) C8 C 0.9300(5) 0.0748(6) 0.3160(3) C9 C 0.8959(8) 0.0068(4) 0.2976(3) C10 C 0.7705(9) -0.0067(3) 0.2788(3) C11 C 0.6790(6) 0.0479(4) 0.2785(2) C12 C 0.7130(7) 0.1159(3) 0.2969(3) H10 H 0.8621(12) 0.1766(4) 0.3285(4) H11 H 1.0171(6) 0.0841(8) 0.3290(4) H12 H 0.9594(11) -0.0311(6) 0.2978(4) H13 H 0.7468(14) -0.0539(4) 0.2660(4) H14 H 0.5919(7) 0.0385(7) 0.2655(4) C13 C 0.3845(7) 0.2637(4) 0.3061(3) H15 H 0.4050(7) 0.2493(4) 0.2675(3) H16 H 0.4474(7) 0.2993(4) 0.3178(3) C14 C 0.2011(7) 0.3220(3) 0.3585(2) C15 C 0.0763(7) 0.3500(3) 0.3603(3) C16 C 0.0010(5) 0.3517(3) 0.3114(4) C17 C 0.0505(7) 0.3253(3) 0.2606(3) C18 C 0.1753(7) 0.2973(3) 0.2588(2) C19 C 0.2506(4) 0.2956(3) 0.3077(3) H17 H 0.2534(10) 0.3208(5) 0.3925(3) H18 H 0.0420(11) 0.3683(4) 0.3956(4) H19 H -0.0856(5) 0.3711(4) 0.3126(6) H20 H -0.0018(10) 0.3265(5) 0.2266(4) H21 H 0.2096(11) 0.2790(5) 0.2235(3) C20 C 0.3063(8) 0.1430(4) 0.3230(3) H22 H 0.3504(8) 0.1168(4) 0.2931(3) H23 H 0.2289(8) 0.1642(4) 0.3067(3) C21 C 0.2901(5) 0.0189(4) 0.3637(2) C22 C 0.2463(6) -0.0280(2) 0.4053(3) C23 C 0.1799(6) -0.0021(4) 0.4523(3) C24 C 0.1573(5) 0.0708(4) 0.4579(2) C25 C 0.2010(6) 0.1177(3) 0.4164(3) C26 C 0.2675(5) 0.0918(3) 0.3693(2) H24 H 0.3362(7) 0.0010(6) 0.3311(3) H25 H 0.2621(9) -0.0786(3) 0.4014(5) H26 H 0.1495(8) -0.0347(6) 0.4812(3) H27 H 0.1112(7) 0.0888(6) 0.4906(3) H28 H 0.1853(9) 0.1683(3) 0.4202(5) O3 O 0.2358(6) 0.1792(3) -0.0023(3) O4 O 0.1816(5) 0.2380(3) 0.0768(3) N3 N 0.0633(7) 0.2678(3) 0.1040(3) N4 N 0.0106(6) 0.1056(3) 0.1107(3) C27 C 0.1555(10) 0.2060(5) 0.0260(5) C28 C 0.0107(8) 0.2105(5) 0.0161(3) H29 H -0.0233(8) 0.1654(5) 0.0023(3) H30 H -0.0100(8) 0.2477(5) -0.0111(3) C29 C -0.0431(7) 0.2282(4) 0.0747(3) H31 H -0.1166(7) 0.2609(4) 0.0699(3) C30 C 0.0658(9) 0.3433(4) 0.0891(4) H32 H 0.1465(26) 0.3639(8) 0.1012(23) H33 H -0.0047(36) 0.3674(7) 0.1076(20) H34 H 0.0572(58) 0.3484(4) 0.0487(5) C31 C -0.0904(8) 0.1630(4) 0.1070(3) H35 H -0.1606(8) 0.1429(4) 0.0840(3) C32 C -0.1524(7) 0.1823(5) 0.1645(3) H36 H -0.1653(7) 0.1389(5) 0.1863(3) H37 H -0.0934(7) 0.2127(5) 0.1855(3) C33 C -0.3880(7) 0.1831(3) 0.1364(2) C34 C -0.5071(5) 0.2171(4) 0.1302(2) C35 C -0.5206(5) 0.2884(4) 0.1454(2) C36 C -0.4149(8) 0.3259(3) 0.1668(2) C37 C -0.2958(6) 0.2920(4) 0.1730(2) C38 C -0.2824(5) 0.2206(4) 0.1578(2) H38 H -0.3787(11) 0.1336(3) 0.1259(3) H39 H -0.5804(7) 0.1910(6) 0.1153(3) H40 H -0.6032(7) 0.3120(6) 0.1410(4) H41 H -0.4243(12) 0.3754(3) 0.1773(4) H42 H -0.2225(8) 0.3180(5) 0.1879(3) C39 C 0.0968(7) 0.1128(4) 0.1611(3) H43 H 0.0473(7) 0.1033(4) 0.1953(3) H44 H 0.1291(7) 0.1614(4) 0.1633(3) C40 C 0.2343(6) 0.0161(3) 0.2038(2) C41 C 0.3400(7) -0.0299(3) 0.2030(3) C42 C 0.4228(5) -0.0309(3) 0.1564(4) C43 C 0.3997(6) 0.0141(4) 0.1106(3) C44 C 0.2940(7) 0.0602(3) 0.1114(2) C45 C 0.2113(5) 0.0612(3) 0.1580(3) H45 H 0.1769(8) 0.0168(5) 0.2362(3) H46 H 0.3560(11) -0.0612(4) 0.2349(3) H47 H 0.4962(7) -0.0629(4) 0.1559(5) H48 H 0.4572(8) 0.0134(6) 0.0782(3) H49 H 0.278(1) 0.0915(4) 0.0796(3) C46 C -0.0507(8) 0.0343(4) 0.1108(3) H50 H -0.1175(8) 0.0329(4) 0.1397(3) H51 H 0.0140(8) -0.0014(4) 0.1203(3) C47 C -0.0363(4) 0.0201(3) 0.0046(4) C48 C -0.0910(8) 0.0026(3) -0.0475(3) C49 C -0.2197(9) -0.0192(3) -0.0504(3) C50 C -0.2938(5) -0.0233(3) -0.0012(4) C51 C -0.2391(6) -0.0058(3) 0.0509(3) C52 C -0.1104(7) 0.0159(3) 0.0538(2) H52 H 0.0531(5) 0.0352(5) 0.0066(5) H53 H -0.0395(12) 0.0054(5) -0.0817(3) H54 H -0.2577(13) -0.0313(5) -0.0866(3) H55 H -0.3832(5) -0.0384(5) -0.0032(6) H56 H -0.2905(10) -0.0086(5) 0.0851(4) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139036717