#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009110.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_2009110 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1829 _journal_page_last 1831 _publ_section_title ; 5-Acetoxy-2,3-diphenylisoxazolidine and 5-acetoxy-3-(4-nitro\-phenyl)-2-phenyl\-isoxazolidine ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Mukherjee, Shubhasish' 'Parmar, Virinder S' 'Errington, William' _chemical_formula_sum 'C17 H17 N O3' _chemical_formula_weight 283.32 _symmetry_cell_setting monoclinic 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 11.7637(13) _cell_length_b 13.9610(15) _cell_length_c 9.6642(10) _cell_angle_alpha 90.00 _cell_angle_beta 113.054(3) _cell_angle_gamma 90.00 _cell_volume 1460.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.289 _diffrn_ambient_temperature 180(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 O1 -.00526(11) .15182(10) .75364(13) .0361(4) Uani d . 1 . . O O2 .12873(12) .18138(10) .63145(14) .0381(4) Uani d . 1 . . O O3 .28018(14) .19404(12) .86161(18) .0548(5) Uani d . 1 . . O N2 -.10865(13) .10730(12) .62731(16) .0312(4) Uani d . 1 . . N C3 -.17271(17) .18903(14) .5309(2) .0323(5) Uani d . 1 . . C H3A -.2325 .2184 .5688 .039 Uiso calc R 1 . . H C4 -.06624(18) .25912(15) .5518(2) .0383(5) Uani d . 1 . . C H4A -.0463 .2600 .4613 .046 Uiso calc R 1 . . H H4B -.0883 .3248 .5709 .046 Uiso calc R 1 . . H C5 .04170(18) .22140(15) .6864(2) .0352(5) Uani d . 1 . . C H5A .0810 .2745 .7589 .042 Uiso calc R 1 . . H C6 .2471(2) .17418(15) .7307(3) .0404(5) Uani d . 1 . . C C7 .3282(2) .13879(19) .6555(3) .0582(7) Uani d . 1 . . C H7A .4144 .1397 .7273 .087 Uiso calc R 1 . . H H7B .3188 .1803 .5698 .087 Uiso calc R 1 . . H H7C .3045 .0732 .6199 .087 Uiso calc R 1 . . H C1' -.23970(17) .15554(15) .3702(2) .0311(5) Uani d . 1 . . C C2' -.35434(18) .19276(16) .2823(2) .0405(6) Uani d . 1 . . C H2'A -.3917 .2387 .3237 .049 Uiso calc R 1 . . H C3' -.4153(2) .16348(18) .1339(2) .0495(6) Uani d . 1 . . C H3'A -.4934 .1901 .0739 .059 Uiso calc R 1 . . H C4' -.3624(2) .09575(18) .0739(2) .0486(6) Uani d . 1 . . C H4'A -.4047 .0746 -.0268 .058 Uiso calc R 1 . . H C5' -.2480(2) .05896(16) .1606(2) .0459(6) Uani d . 1 . . C H5'A -.2111 .0128 .1191 .055 Uiso calc R 1 . . H C6' -.18653(19) .08872(15) .3078(2) .0387(5) Uani d . 1 . . C H6'A -.1073 .0632 .3664 .046 Uiso calc R 1 . . H C1" -.17667(17) .05059(14) .6908(2) .0301(5) Uani d . 1 . . C C2" -.30489(18) .05062(15) .6321(2) .0370(5) Uani d . 1 . . C H2"A -.3499 .0927 .5521 .044 Uiso calc R 1 . . H C3" -.36710(19) -.01121(16) .6910(2) .0425(6) Uani d . 1 . . C H3"A -.4549 -.0121 .6492 .051 Uiso calc R 1 . . H C4" -.30346(19) -.07125(16) .8091(2) .0402(5) Uani d . 1 . . C H4"A -.3468 -.1129 .8492 .048 Uiso calc R 1 . . H C5" -.17593(19) -.07018(14) .8687(2) .0368(5) Uani d . 1 . . C H5"A -.1313 -.1108 .9510 .044 Uiso calc R 1 . . H C6" -.11283(18) -.01051(14) .8093(2) .0339(5) Uani d . 1 . . C H6"A -.0251 -.0113 .8498 .041 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 O1 .0365(8) .0425(9) .0260(7) -.0080(7) .0089(6) -.0013(6) O2 .0358(8) .0454(10) .0345(8) -.0018(7) .0153(7) -.0033(7) O3 .0515(10) .0580(12) .0438(10) .0031(8) .0065(8) .0005(8) N2 .0314(9) .0338(10) .0250(8) -.0026(8) .0074(7) -.0001(7) C3 .0363(11) .0324(12) .0308(11) .0039(9) .0158(9) .0023(9) C4 .0430(12) .0351(13) .0370(12) -.0020(10) .0157(10) .0004(10) C5 .0416(12) .0347(13) .0327(11) -.0052(10) .0183(10) -.0038(10) C6 .0425(13) .0336(14) .0446(14) -.0036(10) .0167(11) .0062(11) C7 .0516(14) .0577(18) .0734(17) .0070(13) .0333(13) .0106(14) C1' .0325(11) .0323(12) .0293(11) -.0026(9) .0131(9) .0027(9) C2' .0393(12) .0479(15) .0357(12) .0032(11) .0163(10) .0045(11) C3' .0377(12) .0701(18) .0372(13) -.0038(12) .0107(11) .0114(12) C4' .0580(15) .0570(17) .0292(12) -.0203(13) .0153(11) -.0049(11) C5' .0649(16) .0400(14) .0374(12) -.0046(12) .0250(12) -.0038(11) C6' .0445(12) .0391(13) .0325(11) .0010(10) .0150(10) .0005(10) C1" .0374(11) .0302(12) .0238(10) -.0024(9) .0130(9) -.0039(9) C2" .0397(12) .0413(14) .0292(11) -.0003(10) .0126(9) .0022(10) C3" .0372(12) .0528(15) .0378(12) -.0049(11) .0151(10) .0009(11) C4" .0493(13) .0382(14) .0389(12) -.0069(10) .0235(11) -.0020(10) C5" .0481(13) .0279(12) .0349(11) .0026(10) .0170(10) .0024(10) C6" .0358(11) .0319(12) .0343(11) .0010(9) .0140(9) -.0010(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 O1 C5 . 1.397(2) y O1 N2 . 1.4809(18) y O2 C6 . 1.350(2) ? O2 C5 . 1.438(2) y O3 C6 . 1.202(2) ? N2 C1" . 1.424(2) y N2 C3 . 1.479(2) y C3 C1' . 1.515(3) y C3 C4 . 1.539(3) y C4 C5 . 1.513(3) y C6 C7 . 1.492(3) ? C1' C2' . 1.383(3) ? C1' C6' . 1.386(3) ? C2' C3' . 1.390(3) ? C3' C4' . 1.379(3) ? C4' C5' . 1.376(3) ? C5' C6' . 1.383(3) ? C1" C2" . 1.388(3) ? C1" C6" . 1.389(3) ? C2" C3" . 1.390(3) ? C3" C4" . 1.377(3) ? C4" C5" . 1.381(3) ? C5" C6" . 1.381(3) ? _cod_database_code 2009110