#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010620.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_2010620 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 193 _journal_page_last 196 _publ_section_title ; Structural analysis of pyrrolidinones ; _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 'Camus, Fabrice' 'Norberg, Bernadette' 'Legrand, Anne' 'Rigo, Benoit' 'Durant, Fran\,cois' 'Wouters, Johan' _chemical_formula_sum 'C23 H27 N O7' _chemical_formula_weight 429.46 _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 8.4810(10) _cell_length_b 14.2060(10) _cell_length_c 18.2730(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.538(4) _cell_angle_gamma 90.00 _cell_volume 2201.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.296 _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 C1 .18619(14) 1.00402(9) .61066(7) .0361(3) Uani d . 1 . . C H1 .1554 .9556 .5751 .041(4) Uiso calc R 1 . . H C2 .09036(15) .98528(10) .67946(7) .0374(3) Uani d . 1 . . C C3 .07918(16) 1.05288(10) .73415(7) .0418(3) Uani d . 1 . . C H3 .1264 1.1114 .7281 .050 Uiso calc R 1 . . H C4 -.00259(16) 1.03301(10) .79801(7) .0429(3) Uani d . 1 . . C C5 -.08024(16) .94753(11) .80531(8) .0444(3) Uani d . 1 . . C C6 -.07112(17) .88028(10) .74967(8) .0457(3) Uani d . 1 . . C C7 .01611(16) .89900(10) .68711(8) .0426(3) Uani d . 1 . . C H7 .0245 .8537 .6506 .051 Uiso calc R 1 . . H C8 .14805(14) 1.09832(9) .57526(7) .0357(3) Uani d . 1 . . C C9 -.00909(15) 1.11973(10) .55837(8) .0430(3) Uani d . 1 . . C H9 -.0877 1.0772 .5709 .052 Uiso calc R 1 . . H C10 -.05032(16) 1.20224(11) .52363(8) .0474(3) Uani d . 1 . . C H10 -.1557 1.2146 .5128 .057 Uiso calc R 1 . . H C11 .06505(17) 1.26717(10) .50473(7) .0423(3) Uani d . 1 . . C C12 .22165(16) 1.24640(10) .51951(8) .0423(3) Uani d . 1 . . C H12 .3002 1.2886 .5063 .051 Uiso calc R 1 . . H C13 .26136(15) 1.16236(10) .55424(7) .0399(3) Uani d . 1 . . C H13 .3670 1.1490 .5635 .048 Uiso calc R 1 . . H N18 .35550(12) .99215(8) .62385(6) .0364(3) Uani d . 1 . . N C19 .44662(15) .93779(10) .58019(7) .0396(3) Uani d . 1 . . C C20 .61516(16) .94527(11) .60725(9) .0487(4) Uani d . 1 . . C H20A .6868 .9543 .5668 .058 Uiso calc R 1 . . H H20B .6460 .8891 .6340 .058 Uiso calc R 1 . . H C21 .61482(16) 1.03054(11) .65699(8) .0470(3) Uani d . 1 . . C H21A .6447 1.0868 .6305 .056 Uiso calc R 1 . . H H21B .6868 1.0219 .6980 .056 Uiso calc R 1 . . H C22 .44251(16) 1.03722(10) .68332(7) .0397(3) Uani d . 1 . . C H22 .4111 1.1034 .6872 .039(4) Uiso calc R 1 . . H O23 -.01575(15) 1.09367(8) .85571(6) .0587(3) Uani d . 1 . . O C24 .0839(3) 1.17375(14) .85756(11) .0748(6) Uani d . 1 . . C H24A .0562 1.2152 .8180 .112 Uiso calc R 1 . . H H24B .1916 1.1542 .8527 .112 Uiso calc R 1 . . H H24C .0712 1.2061 .9033 .112 Uiso calc R 1 . . H O25 -.17314(14) .93136(9) .86548(6) .0590(3) Uani d . 1 . . O C26 -.0987(3) .8828(2) .92358(12) .0932(8) Uani d . 1 . . C H26A -.0708 .8206 .9078 .140 Uiso calc R 1 . . H H26B -.1694 .8787 .9642 .140 Uiso calc R 1 . . H H26C -.0052 .9162 .9383 .140 Uiso calc R 1 . . H O27 -.15295(16) .79920(9) .76148(7) .0674(4) Uani d . 1 . . O C28 -.1511(3) .72962(12) .70627(12) .0687(5) Uani d . 1 . . C H28A -.1929 .7554 .6616 .103 Uiso calc R 1 . . H H28B -.2143 .6770 .7211 .103 Uiso calc R 1 . . H H28C -.0446 .7091 .6987 .103 Uiso calc R 1 . . H O29 .39798(12) .89150(8) .52828(6) .0542(3) Uani d . 1 . . O C30 .42565(18) .98921(11) .75696(8) .0471(3) Uani d . 1 . . C O31 .42619(18) .89685(9) .75173(6) .0674(4) Uani d . 1 . . O C32 .4234(4) .84702(18) .82092(11) .1054(10) Uani d . 1 . . C H32A .4593 .7836 .8139 .158 Uiso calc R 1 . . H H32B .3177 .8461 .8392 .158 Uiso calc R 1 . . H H32C .4913 .8783 .8555 .158 Uiso calc R 1 . . H O33 .42047(17) 1.03188(10) .81374(6) .0695(4) Uani d . 1 . . O O34 .01323(13) 1.34787(8) .47215(6) .0580(3) Uani d . 1 . . O C35 .1273(2) 1.41870(12) .45689(10) .0614(4) Uani d . 1 . . C H35A .0760 1.4720 .4348 .092 Uiso calc R 1 . . H H35B .2045 1.3940 .4239 .092 Uiso calc R 1 . . H H35C .1783 1.4377 .5016 .092 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 C1 .0304(6) .0425(7) .0353(6) -.0017(5) .0017(5) -.0029(5) C2 .0331(6) .0421(7) .0371(6) .0012(5) .0029(5) .0016(5) C3 .0421(7) .0408(7) .0426(7) -.0027(5) .0075(5) -.0004(5) C4 .0412(7) .0479(8) .0397(7) .0053(6) .0058(5) -.0010(6) C5 .0386(7) .0522(8) .0424(7) .0042(6) .0092(5) .0083(6) C6 .0406(7) .0444(8) .0522(8) -.0037(6) .0045(6) .0070(6) C7 .0411(7) .0418(7) .0448(7) -.0014(6) .0034(6) -.0016(6) C8 .0331(6) .0432(7) .0307(6) .0001(5) .0028(5) -.0024(5) C9 .0311(6) .0512(8) .0465(7) -.0046(6) .0014(5) .0029(6) C10 .0319(6) .0584(9) .0517(8) .0031(6) -.0037(6) .0045(7) C11 .0437(7) .0475(8) .0356(6) .0045(6) .0001(5) .0019(5) C12 .0368(7) .0478(8) .0425(7) -.0042(6) .0040(5) .0031(6) C13 .0300(6) .0492(8) .0406(7) .0002(5) .0025(5) .0010(6) N18 .0324(5) .0432(6) .0336(5) .0015(4) -.0002(4) -.0025(4) C19 .0356(7) .0432(7) .0400(7) .0018(5) .0038(5) -.0004(5) C20 .0352(7) .0595(9) .0513(8) .0058(6) -.0002(6) -.0044(7) C21 .0361(7) .0546(8) .0502(8) -.0019(6) -.0033(6) -.0007(6) C22 .0391(7) .0415(7) .0383(7) -.0006(5) -.0035(5) -.0025(5) O23 .0693(7) .0593(7) .0478(6) -.0032(5) .0189(5) -.0102(5) C24 .0971(15) .0654(11) .0622(11) -.0137(10) .0195(10) -.0218(9) O25 .0548(6) .0706(8) .0520(6) .0025(5) .0201(5) .0133(5) C26 .1013(17) .117(2) .0619(12) .0127(15) .0163(11) .0370(12) O27 .0775(8) .0546(7) .0706(8) -.0223(6) .0196(6) .0025(6) C28 .0785(12) .0412(8) .0864(13) -.0104(8) -.0021(10) .0056(8) O29 .0417(5) .0682(7) .0527(6) -.0008(5) .0036(4) -.0217(5) C30 .0473(8) .0565(9) .0374(7) -.0016(6) -.0035(6) -.0021(6) O31 .1094(11) .0526(7) .0402(6) -.0051(6) .0004(6) .0082(5) C32 .188(3) .0769(15) .0511(11) -.0193(17) .0004(14) .0245(10) O33 .0889(9) .0815(9) .0381(6) .0027(7) -.0064(6) -.0116(6) O34 .0525(6) .0573(7) .0642(7) .0058(5) -.0023(5) .0183(5) C35 .0695(11) .0513(9) .0633(10) .0006(8) .0001(8) .0146(8) 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 C1 N18 . 1.464(2) yes C1 C8 . 1.521(2) yes C1 C2 . 1.527(2) yes N18 C19 . 1.357(2) yes N18 C22 . 1.456(2) yes C19 C20 . 1.512(2) yes C20 C21 . 1.514(2) yes C21 C22 . 1.546(2) yes C1 H1 . .9800 ? C2 C7 . 1.386(2) ? C2 C3 . 1.390(2) ? C3 C4 . 1.392(2) ? C3 H3 . .9300 ? C4 O23 . 1.367(2) ? C4 C5 . 1.388(2) ? C5 O25 . 1.378(2) ? C5 C6 . 1.398(2) ? C6 O27 . 1.363(2) ? C6 C7 . 1.393(2) ? C7 H7 . .9300 ? C8 C13 . 1.380(2) ? C8 C9 . 1.399(2) ? C9 C10 . 1.377(2) ? C9 H9 . .9300 ? C10 C11 . 1.391(2) ? C10 H10 . .9300 ? C11 O34 . 1.363(2) ? C11 C12 . 1.385(2) ? C12 C13 . 1.392(2) ? C12 H12 . .9300 ? C13 H13 . .9300 ? C19 O29 . 1.223(2) ? C20 H20A . .9700 ? C20 H20B . .9700 ? C21 H21A . .9700 ? C21 H21B . .9700 ? C22 C30 . 1.517(2) ? C22 H22 . .9800 ? O23 C24 . 1.417(2) ? C24 H24A . .9600 ? C24 H24B . .9600 ? C24 H24C . .9600 ? O25 C26 . 1.410(2) ? C26 H26A . .9600 ? C26 H26B . .9600 ? C26 H26C . .9600 ? O27 C28 . 1.412(2) ? C28 H28A . .9600 ? C28 H28B . .9600 ? C28 H28C . .9600 ? C30 O33 . 1.203(2) ? C30 O31 . 1.316(2) ? O31 C32 . 1.449(2) ? C32 H32A . .9600 ? C32 H32B . .9600 ? C32 H32C . .9600 ? O34 C35 . 1.425(2) ? C35 H35A . .9600 ? C35 H35B . .9600 ? C35 H35C . .9600 ? _cod_database_code 2010620