data_2200926 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o98 _journal_page_last o101 _publ_section_title ; 4-[(4-Ethoxyphenyl)aminoacetyl]-1,2,3,4-tetrahydroquinoxalin-2-one ; loop_ _publ_author_name 'Kruszynski, Rafal' 'Bartczak, Tadeusz J.' 'Mikiciuk-Olasik, El\.zbieta' _chemical_formula_moiety 'C20 H21 N3 O4' _chemical_formula_sum 'C20 H21 N3 O4' _chemical_formula_iupac 'C20 H21 N3 O4' _chemical_formula_weight 367.40 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.2890(10) _cell_length_b 12.117(2) _cell_length_c 19.225(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.880(10) _cell_angle_gamma 90.00 _cell_volume 1902.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.283 _diffrn_ambient_temperature 293(2) 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 N12 .6189(3) .7165(2) .13601(15) .0485(6) Uani d . 1 . . N C21 .5487(4) .7771(3) .1819(2) .0564(8) Uani d . 1 . . C O13 .4613(3) .7330(2) .21980(14) .0674(7) Uani d . 1 . . O C22 .5818(6) .8990(3) .1872(3) .0767(12) Uani d . 1 . . C H22A .6972 .9119 .1907 .092 Uiso calc R 1 . . H H22B .5453 .9279 .2283 .092 Uiso calc R 1 . . H H22C .5241 .9351 .1458 .092 Uiso calc R 1 . . H C12 .5837(4) .5990(2) .13085(18) .0459(7) Uani d . 1 . . C H12A .5941 .5677 .1779 .055 Uiso calc R 1 . . H H12B .6624 .5626 .1066 .055 Uiso calc R 1 . . H C11 .4122(4) .5786(3) .09102(17) .0479(7) Uani d . 1 . . C O11 .3327(3) .6527(2) .05875(16) .0746(8) Uani d . 1 . . O N1 .3484(3) .4755(2) .09372(14) .0465(6) Uani d . 1 . . N C8 .1713(4) .4615(3) .06975(19) .0574(9) Uani d . 1 . . C H8A .1532 .4065 .0325 .069 Uiso calc R 1 . . H H8B .1248 .5306 .0504 .069 Uiso calc R 1 . . H C7 .0872(4) .4264(3) .1285(2) .0615(10) Uani d . 1 . . C O1 -.0516(3) .4530(3) .1315(2) .0998(11) Uani d . 1 . . O N2 .1776(4) .3617(3) .17842(19) .0591(8) Uani d . 1 . . N H3 .135(5) .325(4) .204(2) .077(14) Uiso d . 1 . . H C6 .3362(4) .3262(3) .17427(17) .0478(7) Uani d . 1 . . C C1 .4261(4) .3832(2) .13107(17) .0459(7) Uani d . 1 . . C C2 .5806(4) .3460(3) .1232(2) .0559(9) Uani d . 1 . . C H2 .6379 .3806 .0918 .067 Uiso calc R 1 . . H C3 .6476(5) .2573(3) .1625(3) .0719(12) Uani d . 1 . . C H3A .7519 .2329 .1583 .086 Uiso calc R 1 . . H C4 .5623(5) .2043(3) .2081(2) .0703(11) Uani d . 1 . . C H4 .6106 .1458 .2353 .084 Uiso calc R 1 . . H C5 .4061(5) .2371(3) .2136(2) .0612(9) Uani d . 1 . . C H5 .3478 .1998 .2436 .073 Uiso calc R 1 . . H C13 .6987(4) .7639(3) .08156(18) .0550(8) Uani d . 1 . . C C18 .8668(5) .7447(3) .0833(2) .0610(9) Uani d . 1 . . C H18 .9247 .7028 .1198 .073 Uiso calc R 1 . . H C17 .9453(5) .7855(4) .0335(2) .0733(11) Uani d . 1 . . C H17 1.0555 .7695 .0346 .088 Uiso calc R 1 . . H C16 .8651(5) .8491(4) -.0176(2) .0724(12) Uani d . 1 . . C C15 .7003(7) .8703(4) -.0238(2) .0884(15) Uani d . 1 . . C H15 .6462 .9126 -.0610 .106 Uiso calc R 1 . . H C14 .6124(6) .8251(3) .0289(2) .0774(12) Uani d . 1 . . C H14 .5009 .8378 .0265 .093 Uiso calc R 1 . . H O12 .9570(4) .8877(3) -.06865(19) .1013(11) Uani d . 1 . . O C19 .8841(8) .9603(4) -.1158(3) .1053(18) Uani d . 1 . . C H19A .8537 1.0256 -.0918 .126 Uiso calc R 1 . . H H19B .7854 .9283 -.1425 .126 Uiso calc R 1 . . H C20 1.0017(7) .9920(4) -.1656(3) .0962(16) Uani d . 1 . . C H20A .9531 1.0489 -.1972 .115 Uiso calc R 1 . . H H20B 1.0235 .9285 -.1923 .115 Uiso calc R 1 . . H H20C 1.1024 1.0186 -.1385 .115 Uiso calc R 1 . . H 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 N12 .0395(15) .0437(13) .0646(16) -.0056(10) .0153(12) -.0047(12) C21 .050(2) .0485(17) .073(2) -.0019(15) .0162(17) .0002(17) O13 .0607(16) .0601(15) .0901(18) -.0025(12) .0379(14) .0010(13) C22 .090(3) .0451(19) .102(3) -.0049(19) .039(3) -.008(2) C12 .0352(16) .0406(15) .0628(19) -.0038(12) .0110(13) .0005(13) C11 .0434(18) .0477(17) .0531(17) -.0012(13) .0098(14) .0023(14) O11 .0546(15) .0594(15) .103(2) -.0041(11) -.0069(14) .0292(14) N1 .0294(13) .0459(13) .0627(15) -.0012(10) .0035(11) .0017(12) C8 .0340(18) .062(2) .071(2) -.0068(14) -.0042(15) .0063(17) C7 .0266(17) .066(2) .090(3) -.0063(15) .0063(16) .005(2) O1 .0327(15) .113(3) .155(3) .0056(15) .0225(17) .032(2) N2 .0405(17) .0590(17) .080(2) -.0048(13) .0158(15) .0079(16) C6 .0338(16) .0477(16) .0605(18) -.0039(13) .0039(13) -.0067(14) C1 .0368(17) .0382(14) .0611(18) -.0029(12) .0035(13) -.0066(13) C2 .0377(18) .0460(16) .085(2) -.0005(13) .0132(16) -.0083(17) C3 .0398(19) .0516(19) .121(3) .0065(15) .005(2) -.005(2) C4 .060(2) .0447(18) .098(3) .0034(16) -.011(2) .0023(19) C5 .058(2) .0508(19) .072(2) -.0066(16) .0013(17) .0069(17) C13 .059(2) .0455(17) .062(2) -.0134(15) .0143(17) -.0052(15) C18 .055(2) .062(2) .070(2) -.0146(16) .0243(18) -.0118(17) C17 .066(3) .077(3) .081(3) -.009(2) .025(2) -.009(2) C16 .065(3) .078(3) .081(3) -.032(2) .030(2) -.012(2) C15 .121(4) .068(3) .068(3) -.022(3) -.006(3) .011(2) C14 .081(3) .068(2) .082(3) -.015(2) .010(2) .010(2) O12 .104(3) .101(3) .102(2) -.008(2) .025(2) .017(2) C19 .141(5) .070(3) .090(3) -.023(3) -.020(3) -.008(3) C20 .132(5) .082(3) .085(3) -.022(3) .048(3) .007(2) 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 N12 C21 . 1.354(4) no N12 C13 . 1.449(4) no N12 C12 . 1.454(4) no C21 O13 . 1.234(4) no C21 C22 . 1.502(5) no C22 H22A . .9600 no C22 H22B . .9600 no C22 H22C . .9600 no C12 C11 . 1.515(4) no C12 H12A . .9700 no C12 H12B . .9700 no C11 O11 . 1.219(4) no C11 N1 . 1.361(4) no N1 C1 . 1.422(4) no N1 C8 . 1.470(4) no C8 C7 . 1.487(5) no C8 H8A . .9700 no C8 H8B . .9700 no C7 O1 . 1.206(4) no C7 N2 . 1.361(5) no N2 C6 . 1.398(4) no N2 H3 . .78(4) no C6 C5 . 1.387(5) no C6 C1 . 1.391(4) no C1 C2 . 1.391(4) no C2 C3 . 1.375(5) no C2 H2 . .9300 no C3 C4 . 1.375(6) no C3 H3A . .9300 no C4 C5 . 1.376(5) no C4 H4 . .9300 no C5 H5 . .9300 no C13 C14 . 1.356(5) no C13 C18 . 1.407(5) no C18 C17 . 1.342(5) no C18 H18 . .9300 no C17 C16 . 1.332(6) no C17 H17 . .9300 no C16 C15 . 1.375(7) no C16 O12 . 1.421(5) no C15 C14 . 1.452(6) no C15 H15 . .9300 no C14 H14 . .9300 no O12 C19 . 1.331(6) no C19 C20 . 1.528(7) no C19 H19A . .9700 no C19 H19B . .9700 no C20 H20A . .9600 no C20 H20B . .9600 no C20 H20C . .9600 no