#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200621.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_2200621 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1230 _journal_page_last o1232 _publ_section_title ; Spiro[2-carbomethoxy-5-(4-methoxyphenyl)-3-phenylpyrrolidine-4,3'-chroman- 4'-one] ; loop_ _publ_author_name 'M. Nilofar Nissa' 'V. Rajakannan' 'Moon-Jib Kim' 'D. Velmurugan' _chemical_name_common spiropyrrolidine _chemical_formula_moiety 'C27 H25 N O5' _chemical_formula_sum 'C27 H25 N O5' _chemical_formula_iupac 'C27 H25 N O5' _chemical_formula_weight 443.48 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.709(5) _cell_length_b 9.958(5) _cell_length_c 17.743(5) _cell_angle_alpha 95.757(5) _cell_angle_beta 94.587(5) _cell_angle_gamma 105.600(5) _cell_volume 1128.9(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.305 _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 N1 .5945(3) .10199(17) .31080(11) .0606(5) Uani d . 1 . . N H1 .5479 .1508 .3443 .073 Uiso calc R 1 . . H O1 1.08592(19) .00170(15) .18918(8) .0538(4) Uani d . 1 . . O O2 .61071(19) .14181(15) .09832(8) .0560(4) Uani d . 1 . . O O3 1.5532(3) .39572(17) .43084(9) .0777(5) Uani d . 1 . . O O4 .6341(3) -.1343(2) .40869(10) .0918(6) Uani d . 1 . . O O5 .3010(3) -.1489(2) .38026(10) .0889(6) Uani d . 1 . . O C1 .9473(3) .04826(18) .16500(10) .0389(4) Uani d . 1 . . C C2 .7473(3) .03427(18) .20210(10) .0401(4) Uani d . 1 . . C C3 .5740(3) .0196(2) .13778(12) .0492(5) Uani d . 1 . . C H3A .5650 -.0625 .1019 .059 Uiso calc R 1 . . H H3B .4419 .0057 .1588 .059 Uiso calc R 1 . . H C4 .8180(3) .2591(2) .01203(11) .0511(5) Uani d . 1 . . C H4 .7089 .2941 -.0042 .061 Uiso calc R 1 . . H C5 .9994(3) .2909(2) -.02137(11) .0550(5) Uani d . 1 . . C H5 1.0133 .3475 -.0603 .066 Uiso calc R 1 . . H C6 1.1617(3) .2389(2) .00282(12) .0551(5) Uani d . 1 . . C H6 1.2831 .2583 -.0209 .066 Uiso calc R 1 . . H C7 1.1439(3) .1590(2) .06164(11) .0472(5) Uani d . 1 . . C H7 1.2552 .1261 .0780 .057 Uiso calc R 1 . . H C8 .9626(2) .12586(18) .09745(10) .0386(4) Uani d . 1 . . C C9 .7977(3) .17475(19) .06983(10) .0417(4) Uani d . 1 . . C C10 .7567(3) .1621(2) .26265(12) .0484(5) Uani d . 1 . . C H10 .7155 .2345 .2368 .058 Uiso calc R 1 . . H C11 .9681(3) .22694(19) .30778(11) .0488(5) Uani d . 1 . . C C12 1.1155(3) .3331(2) .28150(13) .0576(5) Uani d . 1 . . C H12 1.0812 .3649 .2360 .069 Uiso calc R 1 . . H C13 1.3119(4) .3936(2) .32033(13) .0605(6) Uani d . 1 . . C H13 1.4070 .4650 .3013 .073 Uiso calc R 1 . . H C14 1.3648(3) .3466(2) .38766(12) .0568(5) Uani d . 1 . . C C15 1.2208(4) .2402(2) .41463(12) .0647(6) Uani d . 1 . . C H15 1.2562 .2075 .4597 .078 Uiso calc R 1 . . H C16 1.0263(4) .1822(2) .37585(11) .0585(5) Uani d . 1 . . C H16 .9314 .1116 .3955 .070 Uiso calc R 1 . . H C17 1.7085(4) .5026(3) .40573(17) .0891(8) Uani d . 1 . . C H17A 1.8318 .5268 .4414 .134 Uiso calc R 1 . . H H17B 1.6592 .5840 .4021 .134 Uiso calc R 1 . . H H17C 1.7401 .4699 .3566 .134 Uiso calc R 1 . . H C18 .5230(3) -.0507(2) .29445(11) .0472(5) Uani d . 1 . . C H18 .3903 -.0792 .2616 .057 Uiso calc R 1 . . H C19 .4978(3) -.1158(2) .36737(12) .0557(5) Uani d . 1 . . C C20 .2541(6) -.2060(5) .45149(19) .1337(15) Uani d . 1 . . C H20A .1074 -.2252 .4553 .201 Uiso calc R 1 . . H H20B .3297 -.1389 .4937 .201 Uiso calc R 1 . . H H20C .2943 -.2914 .4523 .201 Uiso calc R 1 . . H C21 .6936(3) -.08766(18) .25113(10) .0405(4) Uani d . 1 . . C H21 .8148 -.0747 .2886 .049 Uiso calc R 1 . . H C22 .6416(3) -.23675(19) .21189(10) .0416(4) Uani d . 1 . . C C23 .4476(3) -.3071(2) .17283(11) .0529(5) Uani d . 1 . . C H23 .3438 -.2614 .1699 .063 Uiso calc R 1 . . H C24 .4065(4) -.4439(2) .13825(12) .0634(6) Uani d . 1 . . C H24 .2763 -.4888 .1119 .076 Uiso calc R 1 . . H C25 .5569(4) -.5136(2) .14263(14) .0682(6) Uani d . 1 . . C H25 .5290 -.6056 .1193 .082 Uiso calc R 1 . . H C26 .7479(4) -.4470(2) .18147(14) .0662(6) Uani d . 1 . . C H26 .8499 -.4943 .1847 .079 Uiso calc R 1 . . H C27 .7913(3) -.3091(2) .21620(12) .0532(5) Uani d . 1 . . C H27 .9219 -.2651 .2425 .064 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 N1 .0665(11) .0496(10) .0751(12) .0220(8) .0406(9) .0101(9) O1 .0386(7) .0749(9) .0608(8) .0298(7) .0098(6) .0274(7) O2 .0343(7) .0762(9) .0730(9) .0262(6) .0166(6) .0442(8) O3 .0783(11) .0740(11) .0668(10) .0022(9) -.0047(9) .0063(8) O4 .0818(12) .1317(17) .0665(11) .0217(11) .0167(9) .0508(11) O5 .0692(11) .1239(15) .0742(11) .0110(10) .0363(9) .0369(11) C1 .0301(9) .0456(10) .0443(10) .0148(8) .0036(7) .0100(8) C2 .0342(9) .0470(10) .0465(10) .0189(8) .0094(7) .0172(8) C3 .0328(9) .0641(12) .0594(12) .0175(9) .0114(8) .0326(10) C4 .0447(11) .0641(12) .0506(11) .0202(9) .0037(9) .0233(10) C5 .0534(12) .0660(13) .0472(11) .0124(10) .0103(9) .0229(10) C6 .0436(11) .0703(13) .0539(12) .0126(10) .0201(9) .0168(10) C7 .0342(9) .0600(12) .0508(11) .0165(8) .0087(8) .0109(9) C8 .0318(9) .0450(10) .0410(9) .0128(7) .0049(7) .0084(8) C9 .0315(9) .0515(10) .0458(10) .0138(8) .0072(7) .0150(8) C10 .0486(11) .0461(10) .0609(12) .0225(9) .0203(9) .0186(9) C11 .0569(12) .0435(10) .0518(11) .0193(9) .0180(9) .0095(9) C12 .0630(13) .0531(12) .0596(13) .0145(10) .0110(10) .0215(10) C13 .0643(14) .0502(12) .0657(14) .0087(10) .0157(11) .0148(10) C14 .0664(14) .0521(12) .0484(12) .0130(10) .0079(10) -.0022(9) C15 .0826(16) .0658(14) .0418(11) .0126(12) .0086(11) .0098(10) C16 .0720(14) .0561(12) .0443(11) .0082(11) .0182(10) .0090(9) C17 .0740(17) .0837(18) .092(2) -.0029(14) -.0026(15) .0076(15) C18 .0455(10) .0516(11) .0498(11) .0167(9) .0166(8) .0129(9) C19 .0591(13) .0592(13) .0480(12) .0105(10) .0183(10) .0096(10) C20 .112(2) .195(4) .081(2) -.005(3) .0513(19) .053(2) C21 .0389(9) .0475(10) .0406(10) .0178(8) .0073(7) .0136(8) C22 .0467(10) .0467(10) .0381(9) .0179(8) .0111(8) .0174(8) C23 .0594(13) .0532(12) .0496(11) .0194(10) .0044(9) .0141(9) C24 .0738(15) .0545(13) .0557(13) .0073(11) .0035(11) .0102(10) C25 .0926(18) .0492(12) .0653(14) .0205(13) .0181(13) .0101(11) C26 .0792(16) .0574(13) .0792(16) .0378(12) .0287(13) .0227(12) C27 .0560(12) .0533(12) .0596(12) .0240(10) .0154(10) .0201(10) 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 N1 C18 . 1.457(3) ? N1 C10 . 1.474(2) ? N1 H1 . .860 ? O1 C1 . 1.213(2) ? O2 C9 . 1.360(2) ? O2 C3 . 1.438(2) ? O3 C14 . 1.364(3) ? O3 C17 . 1.411(3) ? O4 C19 . 1.191(3) ? O5 C19 . 1.317(3) ? O5 C20 . 1.460(3) ? C1 C8 . 1.486(2) ? C1 C2 . 1.521(2) ? C2 C3 . 1.529(3) ? C2 C21 . 1.545(2) ? C2 C10 . 1.565(3) ? C3 H3A . .970 ? C3 H3B . .970 ? C4 C5 . 1.370(3) ? C4 C9 . 1.382(3) ? C4 H4 . .930 ? C5 C6 . 1.382(3) ? C5 H5 . .930 ? C6 C7 . 1.368(3) ? C6 H6 . .930 ? C7 C8 . 1.394(3) ? C7 H7 . .930 ? C8 C9 . 1.397(2) ? C10 C11 . 1.514(3) ? C10 H10 . .980 ? C11 C12 . 1.387(3) ? C11 C16 . 1.391(3) ? C12 C13 . 1.385(3) ? C12 H12 . .930 ? C13 C14 . 1.381(3) ? C13 H13 . .930 ? C14 C15 . 1.382(3) ? C15 C16 . 1.371(3) ? C15 H15 . .930 ? C16 H16 . .930 ? C17 H17A . .960 ? C17 H17B . .960 ? C17 H17C . .960 ? C18 C19 . 1.506(3) ? C18 C21 . 1.532(2) ? C18 H18 . .980 ? C20 H20A . .960 ? C20 H20B . .960 ? C20 H20C . .960 ? C21 C22 . 1.512(3) ? C21 H21 . .980 ? C22 C27 . 1.386(3) ? C22 C23 . 1.390(3) ? C23 C24 . 1.382(3) ? C23 H23 . .930 ? C24 C25 . 1.372(3) ? C24 H24 . .930 ? C25 C26 . 1.367(3) ? C25 H25 . .930 ? C26 C27 . 1.392(3) ? C26 H26 . .930 ? C27 H27 . .930 ? _cod_database_code 2200621