#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010622.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_2010622 _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 ; loop_ _publ_author_name 'Camus, Fabrice' 'Norberg, Bernadette' 'Legrand, Anne' 'Rigo, Benoit' 'Durant, Fran\,cois' 'Wouters, Johan' _chemical_formula_sum 'C24 H23 N O4' _chemical_formula_weight 389.43 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.9090(10) _cell_length_b 8.5190(10) _cell_length_c 23.7930(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.104(4) _cell_angle_gamma 90.00 _cell_volume 1988.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.301 _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 .30088(14) .64693(16) .35524(5) .0467(3) Uani d . 1 . . C H1 .2640 .7348 .3749 .056 Uiso calc R 1 . . H C2 .26920(14) .49576(16) .38601(5) .0476(3) Uani d . 1 . . C C3 .36764(15) .38318(17) .40165(6) .0531(3) Uani d . 1 . . C H3 .4559 .3975 .3935 .064 Uiso calc R 1 . . H C4 .33435(15) .24784(17) .42978(6) .0523(3) Uani d . 1 . . C C5 .20279(15) .22501(17) .44166(5) .0506(3) Uani d . 1 . . C C6 .10484(14) .34057(18) .42691(6) .0537(3) Uani d . 1 . . C C7 .13753(15) .47525(18) .39875(6) .0541(3) Uani d . 1 . . C H7 .0715 .5515 .3884 .065 Uiso calc R 1 . . H C8 .45099(14) .67717(15) .35587(5) .0465(3) Uani d . 1 . . C C9 .52774(17) .74120(18) .40274(6) .0573(4) Uani d . 1 . . C H9 .4860 .7677 .4341 .069 Uiso calc R 1 . . H C10 .66865(17) .7676(2) .40429(7) .0644(4) Uani d . 1 . . C H10 .7186 .8125 .4363 .077 Uiso calc R 1 . . H C11 .73144(16) .72778(19) .35936(7) .0617(4) Uani d . 1 . . C H11 .8246 .7451 .3609 .074 Uiso calc R 1 . . H C12 .65752(14) .66034(16) .31017(6) .0527(3) Uani d . 1 . . C C13 .72141(16) .61678(19) .26288(8) .0630(4) Uani d . 1 . . C H13 .8149 .6306 .2642 .076 Uiso calc R 1 . . H C14 .64762(17) .5550(2) .21562(7) .0655(4) Uani d . 1 . . C H14 .6911 .5252 .1851 .079 Uiso calc R 1 . . H C15 .50635(16) .53580(18) .21255(6) .0571(4) Uani d . 1 . . C H15 .4571 .4947 .1797 .069 Uiso calc R 1 . . H C16 .43913(14) .57643(15) .25709(5) .0464(3) Uani d . 1 . . C C17 .51472(13) .63665(14) .30778(5) .0449(3) Uani d . 1 . . C N18 .23288(11) .64794(13) .29666(4) .0461(3) Uani d . 1 . . N C19 .11433(14) .72111(17) .27927(6) .0521(3) Uani d . 1 . . C C20 .07753(16) .6911(2) .21641(7) .0680(4) Uani d . 1 . . C H20A .0052 .6140 .2093 .082 Uiso calc R 1 . . H H20B .0483 .7872 .1964 .082 Uiso calc R 1 . . H C21 .20737(17) .6302(2) .19813(6) .0692(5) Uani d . 1 . . C H21A .2584 .7147 .1837 .083 Uiso calc R 1 . . H H21B .1879 .5509 .1688 .083 Uiso calc R 1 . . H C22 .28716(14) .55932(17) .25235(6) .0495(3) Uani d . 1 . . C H22 .2635 .4482 .2551 .059 Uiso calc R 1 . . H O23 .42556(11) .13133(13) .44784(5) .0693(3) Uani d . 1 . . O C24 .56536(17) .1637(2) .44757(8) .0694(5) Uani d . 1 . . C H24A .5836 .1708 .4091 .104 Uiso calc R 1 . . H H24B .6191 .0808 .4667 .104 Uiso calc R 1 . . H H24C .5883 .2613 .4667 .104 Uiso calc R 1 . . H O25 .17270(11) .09469(12) .47165(4) .0601(3) Uani d . 1 . . O C26 .0977(2) -.0248(2) .43924(9) .0844(6) Uani d . 1 . . C H26A .0053 .0091 .4286 .127 Uiso calc R 1 . . H H26B .0989 -.1189 .4615 .127 Uiso calc R 1 . . H H26C .1384 -.0454 .4057 .127 Uiso calc R 1 . . H O27 -.01912(11) .31089(15) .44314(6) .0756(4) Uani d . 1 . . O C28 -.11990(18) .4293(3) .43256(10) .0842(6) Uani d . 1 . . C H28A -.1982 .4003 .4498 .126 Uiso calc R 1 . . H H28B -.1459 .4408 .3924 .126 Uiso calc R 1 . . H H28C -.0839 .5269 .4483 .126 Uiso calc R 1 . . H O29 .04836(11) .79678(15) .30979(5) .0690(3) Uani d . 1 . . O 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 .0566(7) .0456(7) .0395(6) .0058(6) .0118(5) .0029(5) C2 .0559(7) .0491(7) .0392(6) .0038(6) .0118(5) .0045(5) C3 .0561(8) .0535(8) .0526(7) .0062(6) .0175(6) .0089(6) C4 .0583(8) .0492(7) .0499(7) .0067(6) .0095(6) .0082(6) C5 .0592(8) .0520(7) .0404(6) -.0037(6) .0065(5) .0064(5) C6 .0511(7) .0604(8) .0506(7) -.0022(6) .0101(6) .0062(6) C7 .0542(8) .0551(8) .0539(8) .0068(6) .0105(6) .0097(6) C8 .0568(7) .0409(6) .0418(6) .0029(5) .0067(5) .0051(5) C9 .0713(9) .0583(8) .0413(7) .0018(7) .0044(6) .0024(6) C10 .0689(9) .0648(9) .0538(8) -.0017(8) -.0113(7) .0019(7) C11 .0530(8) .0595(9) .0693(9) .0013(7) -.0032(7) .0069(7) C12 .0516(7) .0464(7) .0604(8) .0042(6) .0085(6) .0056(6) C13 .0515(8) .0611(9) .0800(10) .0055(7) .0211(7) .0016(8) C14 .0689(9) .0639(9) .0695(10) .0050(8) .0305(8) -.0063(8) C15 .0653(9) .0559(8) .0523(8) .0024(7) .0163(6) -.0090(6) C16 .0536(7) .0402(6) .0466(7) .0032(5) .0109(5) .0004(5) C17 .0508(7) .0388(6) .0455(7) .0036(5) .0086(5) .0044(5) N18 .0502(6) .0473(6) .0416(5) .0059(5) .0096(4) .0041(4) C19 .0465(7) .0556(8) .0548(8) .0025(6) .0092(6) .0036(6) C20 .0566(9) .0897(12) .0551(8) .0070(8) -.0007(7) .0006(8) C21 .0667(10) .0939(12) .0451(8) .0116(9) .0017(7) -.0049(8) C22 .0549(7) .0478(7) .0463(7) .0007(6) .0085(6) -.0049(5) O23 .0631(6) .0571(6) .0889(8) .0116(5) .0153(6) .0247(6) C24 .0628(9) .0697(10) .0785(11) .0176(8) .0201(8) .0189(8) O25 .0714(7) .0554(6) .0520(6) -.0131(5) .0035(5) .0115(4) C26 .1153(16) .0591(10) .0779(12) -.0171(10) .0110(11) -.0084(9) O27 .0545(6) .0757(8) .1002(9) .0018(5) .0237(6) .0258(7) C28 .0529(9) .0914(13) .1111(15) .0069(9) .0215(9) .0169(12) O29 .0587(6) .0813(8) .0682(7) .0199(6) .0134(5) -.0036(6) 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 . 1.460(2) yes C1 C8 . 1.508(2) yes C1 C2 . 1.536(2) yes C1 H1 . .9800 ? C2 C3 . 1.3812(19) ? C2 C7 . 1.391(2) ? C3 C4 . 1.3958(19) ? C3 H3 . .9300 ? C4 O23 . 1.3700(17) ? C4 C5 . 1.386(2) ? C5 O25 . 1.3749(16) ? C5 C6 . 1.392(2) ? C6 O27 . 1.3622(17) ? C6 C7 . 1.390(2) ? C7 H7 . .9300 ? C8 C9 . 1.371(2) ? C8 C17 . 1.4251(18) ? C9 C10 . 1.410(2) ? C9 H9 . .9300 ? C10 C11 . 1.354(2) ? C10 H10 . .9300 ? C11 C12 . 1.412(2) ? C11 H11 . .9300 ? C12 C13 . 1.416(2) ? C12 C17 . 1.4225(19) ? C13 C14 . 1.358(2) ? C13 H13 . .9300 ? C14 C15 . 1.401(2) ? C14 H14 . .9300 ? C15 C16 . 1.3732(19) ? C15 H15 . .9300 ? C16 C17 . 1.4226(19) ? C16 C22 . 1.5013(19) ? N18 C19 . 1.343(2) yes N18 C22 . 1.460(2) yes C19 O29 . 1.2263(17) ? C19 C20 . 1.511(2) yes C20 C21 . 1.507(2) yes C20 H20A . .9700 ? C20 H20B . .9700 ? C21 C22 . 1.538(2) yes C21 H21A . .9700 ? C21 H21B . .9700 ? C22 H22 . .9800 ? O23 C24 . 1.4133(19) ? C24 H24A . .9600 ? C24 H24B . .9600 ? C24 H24C . .9600 ? O25 C26 . 1.422(2) ? C26 H26A . .9600 ? C26 H26B . .9600 ? C26 H26C . .9600 ? O27 C28 . 1.417(2) ? C28 H28A . .9600 ? C28 H28B . .9600 ? C28 H28C . .9600 ?