data_2009111 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _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 ; loop_ _publ_author_name 'Mukherjee, Shubhasish' 'Parmar, Virinder S' 'Errington, William' _chemical_formula_sum 'C17 H16 N2 O5' _chemical_formula_weight 328.32 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 17.9115(13) _cell_length_b 11.6279(13) _cell_length_c 7.7010(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.842(3) _cell_angle_gamma 90.00 _cell_volume 1595.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.367 _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 .60658(12) .73686(16) .5439(3) .0393(5) Uani d . 1 . . O O2 .58414(10) .56527(16) .6939(2) .0394(5) Uani d . 1 . . O O3 .46880(12) .58005(19) .5493(3) .0554(6) Uani d . 1 . . O O4 1.02155(15) .4889(3) 1.0266(4) .0922(10) Uani d . 1 . . O O5 .96400(16) .3468(2) .8875(4) .0757(8) Uani d . 1 . . O N2 .68700(13) .72061(19) .5441(3) .0326(5) Uani d . 1 . . N N3 .96892(17) .4486(3) .9318(4) .0573(8) Uani d . 1 . . N C3 .71957(16) .7439(2) .7266(3) .0335(6) Uani d . 1 . . C H3 .7348 .8265 .7387 .040 Uiso calc R 1 . . H C4 .65347(18) .7202(3) .8349(4) .0477(8) Uani d . 1 . . C H4A .6653 .6557 .9171 .057 Uiso calc R 1 . . H H4B .6415 .7893 .9020 .057 Uiso calc R 1 . . H C5 .58912(16) .6897(2) .7015(4) .0393(7) Uani d . 1 . . C H5 .5412 .7232 .7354 .047 Uiso calc R 1 . . H C6 .51913(18) .5210(3) .6178(4) .0401(7) Uani d . 1 . . C C7 .5166(2) .3929(2) .6325(5) .0569(9) Uani d . 1 . . C H7A .4839 .3615 .5341 .085 Uiso calc R 1 . . H H7B .4969 .3716 .7422 .085 Uiso calc R 1 . . H H7C .5673 .3616 .6308 .085 Uiso calc R 1 . . H C1" .71369(16) .7949(2) .4150(3) .0313(6) Uani d . 1 . . C C2" .79020(17) .7992(2) .4027(4) .0387(7) Uani d . 1 . . C H2"A .8232 .7552 .4810 .046 Uiso calc R 1 . . H C3" .81917(19) .8666(2) .2782(4) .0437(7) Uani d . 1 . . C H3"A .8718 .8687 .2709 .052 Uiso calc R 1 . . H C4" .77112(19) .9313(2) .1633(4) .0422(7) Uani d . 1 . . C H4"A .7906 .9773 .0765 .051 Uiso calc R 1 . . H C5" .69573(18) .9280(2) .1764(4) .0421(8) Uani d . 1 . . C H5"A .6632 .9736 .0995 .051 Uiso calc R 1 . . H C6" .66532(17) .8594(2) .2998(4) .0375(7) Uani d . 1 . . C H6"A .6126 .8566 .3053 .045 Uiso calc R 1 . . H C1' .78694(15) .6671(2) .7752(3) .0305(6) Uani d . 1 . . C C2' .78278(16) .5495(2) .7363(4) .0352(6) Uani d . 1 . . C H2'A .7382 .5186 .6765 .042 Uiso calc R 1 . . H C3' .84288(17) .4784(2) .7841(4) .0391(7) Uani d . 1 . . C H3'A .8405 .3987 .7571 .047 Uiso calc R 1 . . H C4' .90670(16) .5256(3) .8723(4) .0378(7) Uani d . 1 . . C C5' .91287(17) .6412(2) .9109(4) .0422(7) Uani d . 1 . . C H5'A .9575 .6716 .9707 .051 Uiso calc R 1 . . H C6' .85219(16) .7120(2) .8602(4) .0358(7) Uani d . 1 . . C H6'A .8555 .7921 .8841 .043 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 .0336(12) .0395(11) .0444(11) .0035(9) .0025(9) .0066(9) O2 .0385(12) .0365(11) .0435(11) .0059(9) .0062(9) .0087(10) O3 .0436(14) .0585(15) .0629(15) .0013(12) -.0011(11) .0070(12) O4 .0539(19) .081(2) .133(3) .0126(15) -.0323(18) .0205(19) O5 .0797(19) .0495(16) .097(2) .0307(14) .0059(15) .0084(15) N2 .0309(13) .0319(12) .0340(12) .0044(10) -.0008(10) .0001(10) N3 .0471(19) .0569(19) .068(2) .0184(15) .0065(16) .0208(17) C3 .0373(17) .0288(13) .0332(15) -.0008(12) -.0014(13) -.0038(12) C4 .044(2) .0578(19) .0419(17) .0060(15) .0058(15) -.0106(15) C5 .0378(18) .0379(16) .0431(17) .0067(14) .0087(13) -.0009(14) C6 .0386(18) .0474(17) .0361(16) -.0013(16) .0126(14) .0013(15) C7 .074(3) .0430(18) .057(2) -.0079(18) .0220(18) -.0023(17) C1" .0395(17) .0244(13) .0298(14) .0001(11) .0022(12) -.0046(11) C2" .0424(18) .0350(16) .0390(16) .0081(13) .0053(13) .0014(14) C3" .0433(18) .0417(17) .0475(18) .0014(14) .0120(14) -.0007(15) C4" .057(2) .0324(15) .0374(17) -.0052(14) .0063(15) .0028(13) C5" .057(2) .0288(15) .0384(18) .0008(14) -.0036(15) .0048(13) C6" .0384(17) .0311(15) .0414(16) -.0019(13) -.0035(12) .0005(13) C1' .0370(16) .0257(13) .0287(14) .0018(12) .0026(12) .0037(11) C2' .0383(17) .0307(14) .0352(15) -.0030(13) -.0023(12) -.0006(12) C3' .049(2) .0278(15) .0412(16) .0046(14) .0077(14) -.0011(13) C4' .0365(17) .0411(16) .0359(15) .0082(14) .0032(12) .0109(14) C5' .0373(18) .0419(18) .0453(18) -.0039(15) -.0059(13) .0020(15) C6' .0377(17) .0298(14) .0392(16) -.0031(13) .0005(13) .0006(12) 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(3) y O1 N2 . 1.453(3) y O2 C6 . 1.351(4) ? O2 C5 . 1.451(3) ? O3 C6 . 1.210(4) ? O4 N3 . 1.225(4) y O5 N3 . 1.233(4) y N2 C1" . 1.435(3) ? N2 C3 . 1.491(3) y N3 C4' . 1.467(4) ? C3 C1' . 1.517(4) ? C3 C4 . 1.541(4) y C4 C5 . 1.506(4) y C6 C7 . 1.495(4) ? C1" C2" . 1.384(4) ? C1" C6" . 1.394(4) ? C2" C3" . 1.379(4) ? C3" C4" . 1.391(4) ? C4" C5" . 1.365(4) ? C5" C6" . 1.393(4) ? C1' C6' . 1.383(4) ? C1' C2' . 1.399(4) ? C2' C3' . 1.378(4) ? C3' C4' . 1.383(4) ? C4' C5' . 1.378(4) ? C5' C6' . 1.388(4) ?