#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010699.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_2010699 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 336 _journal_page_last 338 _publ_section_title ; 2-Amino derivatives of 5-nitrophenylacetamide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Clark, Ronald D.' 'Romero, Angela' 'Borbulevych, Oleg Ya.' 'Antipin, Mikhail Yu.' 'Nesterov, Vladimir N.' 'Timofeeva, Tatiana V.' _chemical_formula_sum 'C11 H15 N3 O3' _chemical_formula_weight 237.26 _symmetry_cell_setting Monoclinic 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 13.408(7) _cell_length_b 13.277(4) _cell_length_c 13.577(6) _cell_angle_alpha 90.00 _cell_angle_beta 103.07(4) _cell_angle_gamma 90.00 _cell_volume 2354.3(18) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.339 _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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N1 .73029(14) .33587(14) .98352(14) .0256(4) Uani d . 1 . N H1 .7799(19) .3186(17) 1.0331(18) .027(6) Uiso d . 1 . H N2 .7233(2) .12639(14) .95543(15) .0303(5) Uani d . 1 . N H2 .782(2) .161(2) .982(2) .045(8) Uiso d . 1 . H N3 .3650(2) .3359(2) .97602(15) .0354(5) Uani d . 1 . N O1 .68140(11) .42438(11) .83819(11) .0282(4) Uani d . 1 . O O2 .28318(14) .2890(2) .9614(2) .0541(5) Uani d . 1 . O O3 .37067(13) .42607(14) .99527(14) .0448(5) Uani d . 1 . O C1 .6366(2) .2821(2) .9748(2) .0252(5) Uani d . 1 . C C2 .6352(2) .1755(2) .9612(2) .0269(5) Uani d . 1 . C C3 .5409(2) .1259(2) .9523(2) .0341(6) Uani d . 1 . C H3 .5369(19) .054(2) .9429(19) .041(7) Uiso d . 1 . H C4 .4531(2) .1779(2) .9559(2) .0353(6) Uani d . 1 . C H4 .391(2) .1428(19) .9484(19) .040(7) Uiso d . 1 . H C5 .4574(2) .2815(2) .9709(2) .0291(5) Uani d . 1 . C C6 .5489(2) .3334(2) .9811(2) .0261(5) Uani d . 1 . C H6 .5518(17) .4019(19) .9906(17) .028(6) Uiso d . 1 . H C7 .7452(2) .4067(2) .9172(2) .0237(5) Uani d . 1 . C C8 .8444(2) .4633(2) .9453(2) .0313(5) Uani d . 1 . C H8A .873(2) .472(2) .886(2) .047(8) Uiso d . 1 . H H8B .830(2) .528(2) .972(2) .054(8) Uiso d . 1 . H H8C .895(2) .431(2) 1.000(2) .058(9) Uiso d . 1 . H C9 .7348(2) .0162(2) .9585(2) .0348(6) Uani d . 1 . C H9 .7076(18) -.0111(18) 1.0137(19) .035(7) Uiso d . 1 . H C10 .6813(3) -.0331(2) .8596(2) .0483(7) Uani d . 1 . C H10A .720(2) -.022(2) .809(2) .047(8) Uiso d . 1 . H H10B .611(3) -.008(3) .831(3) .083(12) Uiso d . 1 . H H10C .685(3) -.105(4) .875(3) .075(10) Uiso d . 1 . H C11 .8483(2) -.0093(2) .9827(2) .0446(7) Uani d . 1 . C H11A .859(3) -.081(3) .992(2) .076(10) Uiso d . 1 . H H11B .875(2) .011(2) .925(2) .044(7) Uiso d . 1 . H H11C .887(2) .024(2) 1.046(3) .062(9) Uiso d . 1 . H N1' .47907(14) .37470(13) .73534(14) .0226(4) Uani d . 1 . N H1' .5374(18) .3849(17) .7738(17) .021(6) Uiso d . 1 . H N2' .52413(15) .58013(14) .74652(15) .0279(4) Uani d . 1 . N H2' .572(2) .536(2) .7591(19) .041(8) Uiso d . 1 . H N3' .12761(15) .45403(15) .7528(2) .0334(5) Uani d . 1 . N O1' .38257(12) .26966(12) .62057(13) .0365(4) Uani d . 1 . O O2' .07007(13) .51303(14) .7835(2) .0506(5) Uani d . 1 . O O3' .10023(13) .36966(13) .7200(2) .0506(5) Uani d . 1 . O C1' .4019(2) .4456(2) .74413(15) .0215(5) Uani d . 1 . C C2' .4282(2) .5496(2) .75166(15) .0230(5) Uani d . 1 . C C3' .3515(2) .6192(2) .7607(2) .0278(5) Uani d . 1 . C H3' .3675(18) .6866(19) .7655(17) .030(6) Uiso d . 1 . H C4' .2543(2) .5879(2) .7630(2) .0290(5) Uani d . 1 . C H4' .2030(18) .6366(18) .7678(17) .029(6) Uiso d . 1 . H C5' .2305(2) .4870(2) .7531(2) .0255(5) Uani d . 1 . C C6' .3035(2) .4151(2) .7436(2) .0244(5) Uani d . 1 . C H6' .2856(17) .3452(19) .7363(17) .030(6) Uiso d . 1 . H C7' .4660(2) .2923(2) .6762(2) .0247(5) Uani d . 1 . C C8' .5595(2) .2291(2) .6804(2) .0350(6) Uani d . 1 . C H8D .574(3) .222(3) .616(3) .092(13) Uiso d . 1 . H H8E .619(3) .256(3) .727(3) .076(10) Uiso d . 1 . H H8F .549(3) .163(3) .697(3) .086(12) Uiso d . 1 . H C9' .5553(2) .6855(2) .7435(2) .0281(5) Uani d . 1 . C H9' .5303(16) .7212(16) .7959(16) .021(6) Uiso d . 1 . H C10' .5101(2) .7328(2) .6407(2) .0391(6) Uani d . 1 . C H10D .531(2) .806(2) .644(2) .048(8) Uiso d . 1 . H H10E .542(2) .700(2) .589(2) .053(8) Uiso d . 1 . H H10F .436(3) .729(2) .623(2) .067(10) Uiso d . 1 . H C11' .6717(2) .6896(2) .7682(2) .0351(6) Uani d . 1 . C H11D .696(2) .649(2) .719(2) .042(7) Uiso d . 1 . H H11E .702(2) .664(2) .837(2) .061(9) Uiso d . 1 . H H11F .696(2) .760(2) .764(2) .052(8) Uiso d . 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 N1 .0225(10) .0237(10) .0269(10) -.0012(8) -.0023(8) .0038(8) N2 .0336(12) .0231(10) .0340(11) -.0015(9) .0073(9) -.0021(8) N3 .0328(12) .0414(13) .0331(11) -.0030(10) .0102(9) -.0026(9) O1 .0251(8) .0290(8) .0271(8) -.0017(7) -.0009(7) .0052(7) O2 .0308(11) .0630(13) .0716(14) -.0104(9) .0178(9) -.0103(11) O3 .0398(11) .0403(11) .0561(12) .0047(8) .0148(9) -.0079(9) C1 .0318(13) .0215(11) .0208(11) -.0027(9) .0028(9) .0022(8) C2 .0351(13) .0243(12) .0225(11) -.0023(10) .0089(9) .0003(9) C3 .0419(15) .0244(13) .0390(14) -.0098(11) .0158(11) -.0035(10) C4 .0351(15) .0368(14) .0377(14) -.0120(12) .0161(11) -.0040(11) C5 .0286(13) .0341(13) .0261(12) -.0030(10) .0097(9) -.0020(10) C6 .0320(13) .0223(12) .0234(11) -.0005(10) .0049(9) .0020(9) C7 .0234(12) .0200(11) .0271(12) .0023(9) .0047(9) -.0018(9) C8 .0259(13) .0288(13) .0365(14) -.0033(10) .0013(11) .0008(11) C9 .051(2) .0224(12) .0349(13) .0014(11) .0182(12) .0031(10) C10 .057(2) .039(2) .053(2) -.0073(15) .021(2) -.0167(14) C11 .058(2) .038(2) .036(2) .0202(14) .0077(14) .0054(13) N1' .0176(10) .0218(9) .0246(10) -.0008(8) -.0034(8) -.0016(8) N2' .0237(11) .0200(10) .0403(12) -.0019(9) .0080(9) -.0013(8) N3' .0242(11) .0303(11) .0454(12) .0003(9) .0076(9) .0047(9) O1' .0280(9) .0307(9) .0440(10) .0002(7) -.0062(7) -.0142(8) O2' .0291(10) .0453(11) .0820(15) .0043(9) .0221(10) -.0081(10) O3' .0318(10) .0307(10) .090(2) -.0086(8) .0152(10) -.0036(10) C1' .0226(11) .0209(10) .0195(10) .0012(9) .0017(8) .0006(9) C2' .0221(12) .0234(11) .0225(11) -.0032(9) .0030(9) -.0004(9) C3' .0284(13) .0186(12) .0360(13) -.0015(10) .0064(10) -.0028(10) C4' .0258(13) .0266(12) .0341(13) .0050(10) .0059(10) -.0012(10) C5' .0186(12) .0271(12) .0303(12) -.0018(9) .0047(9) .0005(9) C6' .0252(12) .0192(11) .0271(12) -.0032(9) .0027(9) .0009(9) C7' .0246(12) .0207(11) .0264(11) -.0033(9) .0010(9) -.0003(9) C8' .0282(14) .0289(14) .046(2) .0041(11) .0038(12) -.0058(12) C9' .0292(13) .0226(12) .0344(13) -.0057(10) .0110(10) -.0054(10) C10' .043(2) .0310(14) .045(2) -.0017(12) .0136(13) .0051(12) C11' .0297(14) .0307(14) .048(2) -.0090(11) .0151(12) -.0109(12) 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 N1 C7 . . 1.348(3) no N1 C1 . . 1.427(3) no N2 C2 . . 1.367(3) no N2 C9 . . 1.471(3) no N3 O3 . . 1.224(3) no N3 O2 . . 1.238(3) no N3 C5 . . 1.449(3) no O1 C7 . . 1.233(3) no C1 C6 . . 1.378(3) no C1 C2 . . 1.427(3) no C2 C3 . . 1.406(3) no C3 C4 . . 1.375(4) no C4 C5 . . 1.390(3) no C5 C6 . . 1.386(3) no C7 C8 . . 1.501(3) no C9 C10 . . 1.520(4) no C9 C11 . . 1.520(4) no N1' C7' . . 1.345(3) no N1' C1' . . 1.424(3) no N2' C2' . . 1.365(3) no N2' C9' . . 1.463(3) no N3' O3' . . 1.231(3) no N3' O2' . . 1.236(3) no N3' C5' . . 1.447(3) no O1' C7' . . 1.237(3) no C1' C6' . . 1.378(3) no C1' C2' . . 1.424(3) no C2' C3' . . 1.409(3) no C3' C4' . . 1.374(3) no C4' C5' . . 1.377(3) no C5' C6' . . 1.394(3) no C7' C8' . . 1.499(3) no C9' C11' . . 1.520(3) no C9' C10' . . 1.526(4) no _cod_database_code 2010699