data_2011651 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e592 _journal_page_last e593 _publ_section_title ; (S)-4-Benzyl-3-[(R)-4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3- oxazolidin-2-one ; loop_ _publ_author_name 'Sato, Shoichi' 'Yamazaki, Takashi' 'Shinohara, Noriyasu' 'Kitazume, Tomoya' _chemical_formula_moiety 'C21 H20 F3 N1 O4' _chemical_formula_sum 'C21 H20 F3 N1 O4' _chemical_formula_weight 407.39 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 13.115(3) _cell_length_b 24.305(3) _cell_length_c 6.388(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2036.2(11) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _exptl_crystal_density_diffrn 1.329 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 F1 .5820(2) .43820(10) -.0826(5) .1190(10) Uani d . 1.00 . . F F2 .5398(3) .50701(10) .1035(7) .1410(10) Uani d . 1.00 . . F F3 .6764(2) .46170(10) .1701(7) .1470(10) Uani d . 1.00 . . F O1 .0955(2) .42710(10) .1082(6) .0943(10) Uani d . 1.00 . . O O2 .5027(2) .35420(10) .6123(4) .0917(9) Uani d . 1.00 . . O O3 .6361(2) .25530(10) .1562(4) .0825(8) Uani d . 1.00 . . O O4 .6372(2) .19570(10) .4195(4) .0888(9) Uani d . 1.00 . . O N1 .5662(2) .27630(10) .4795(4) .0610(7) Uani d . 1.00 . . N C1 .0548(4) .4043(3) -.0740(10) .124(2) Uani d . 1.00 . . C C2 .1990(3) .42380(10) .1358(7) .0740(10) Uani d . 1.00 . . C C3 .2383(3) .44710(10) .3165(7) .0790(10) Uani d . 1.00 . . C C4 .3408(3) .44520(10) .3562(6) .0750(10) Uani d . 1.00 . . C C5 .4075(3) .42040(10) .2182(6) .0666(10) Uani d . 1.00 . . C C6 .3677(3) .39780(10) .0384(6) .0780(10) Uani d . 1.00 . . C C7 .2644(3) .3988(2) -.0035(7) .0810(10) Uani d . 1.00 . . C C8 .5214(3) .41990(10) .2639(6) .0770(10) Uani d . 1.00 . . C C9 .5790(4) .4561(2) .1110(10) .101(2) Uani d . 1.00 . . C C10 .5673(3) .3619(2) .2640(6) .0710(10) Uani d . 1.00 . . C C11 .5418(2) .33210(10) .4623(5) .0639(9) Uani d . 1.00 . . C C12 .6155(3) .2442(2) .3326(6) .0659(10) Uani d . 1.00 . . C C13 .6071(3) .1939(2) .6363(6) .0870(10) Uani d . 1.00 . . C C14 .5476(3) .2469(2) .6752(5) .0780(10) Uani d . 1.00 . . C C15 .4339(3) .2365(2) .7193(6) .0850(10) Uani d . 1.00 . . C C16 .3780(2) .2053(2) .5523(6) .0730(10) Uani d . 1.00 . . C C17 .3464(2) .2324(2) .3743(7) .0880(10) Uani d . 1.00 . . C C18 .2966(3) .2048(4) .2160(7) .129(2) Uani d . 1.00 . . C C19 .2783(4) .1495(5) .2360(10) .149(3) Uani d . 1.00 . . C C20 .3096(4) .1211(3) .409(2) .137(3) Uani d . 1.00 . . C C21 .3587(3) .1494(2) .5710(10) .111(2) Uani d . 1.00 . . C H1a .0569 .3623 -.1217 .1469 Uiso d . 1.00 . . H H1b .0020 .4167 -.0983 .1469 Uiso d . 1.00 . . H H1c .0966 .4213 -.1815 .1469 Uiso d . 1.00 . . H H3 .1965 .4657 .4357 .110(10) Uiso d . 1.00 . . H H4 .3792 .4607 .4941 .130(10) Uiso d . 1.00 . . H H6 .4156 .3829 -.0596 .110(10) Uiso d . 1.00 . . H H7 .2384 .3826 -.1284 .110(10) Uiso d . 1.00 . . H H8 .5227 .4356 .4050 .065(9) Uiso d . 1.00 . . H H10a .5656 .3452 .1470 .064(9) Uiso d . 1.00 . . H H10b .6481 .3634 .2505 .080(10) Uiso d . 1.00 . . H H13a .6670 .1942 .6961 .090(10) Uiso d . 1.00 . . H H13b .5517 .1542 .6558 .100(10) Uiso d . 1.00 . . H H14 .5771 .2597 .8009 .100(10) Uiso d . 1.00 . . H H15a .4291 .2166 .8459 .110(10) Uiso d . 1.00 . . H H15b .4020 .2715 .7349 .110(10) Uiso d . 1.00 . . H H17 .3580 .2713 .3611 .1051 Uiso d . 1.00 . . H H18 .2747 .2222 .0916 .1629 Uiso d . 1.00 . . H H19 .2436 .1276 .1333 .1900 Uiso d . 1.00 . . H H20 .2991 .0814 .4275 .1637 Uiso d . 1.00 . . H H21 .3816 .1300 .6976 .1350 Uiso d . 1.00 . . 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 F1 .142(2) .093(2) .122(2) -.008(2) .053(2) .004(2) F2 .156(2) .0610(10) .206(3) -.0050(10) .059(2) .000(2) F3 .106(2) .124(2) .210(4) -.042(2) .027(2) .001(3) O1 .084(2) .085(2) .115(2) .0050(10) .001(2) .013(2) O2 .108(2) .102(2) .065(2) .005(2) .021(2) -.0240(10) O3 .110(2) .087(2) .0500(10) .0220(10) .0130(10) -.0010(10) O4 .102(2) .091(2) .074(2) .0270(10) .0040(10) .0180(10) N1 .0590(10) .082(2) .0420(10) .0050(10) -.0010(10) -.0030(10) C1 .115(4) .129(4) .128(5) -.008(3) -.022(4) .018(4) C2 .084(2) .052(2) .087(3) .004(2) .012(2) .012(2) C3 .092(3) .064(2) .082(3) .008(2) .022(2) -.010(2) C4 .084(2) .063(2) .078(2) .001(2) .018(2) -.016(2) C5 .080(2) .047(2) .073(2) -.0020(10) .017(2) -.007(2) C6 .096(3) .068(2) .071(2) .006(2) .021(2) -.011(2) C7 .095(3) .074(2) .073(2) .002(2) .009(2) -.002(2) C8 .085(2) .066(2) .081(2) -.008(2) .020(2) -.022(2) C9 .099(3) .063(2) .143(5) -.012(2) .022(3) -.010(3) C10 .075(2) .076(2) .063(2) -.001(2) .012(2) -.014(2) C11 .058(2) .080(2) .054(2) -.004(2) .005(2) -.016(2) C12 .072(2) .076(2) .050(2) .011(2) -.005(2) -.002(2) C13 .069(2) .124(3) .068(2) .007(2) -.008(2) .030(2) C14 .072(2) .117(3) .043(2) .001(2) -.004(2) .009(2) C15 .079(2) .123(3) .053(2) -.006(2) .012(2) .007(2) C16 .055(2) .102(3) .062(2) .008(2) .010(2) .003(2) C17 .046(2) .139(4) .079(3) .003(2) .003(2) .008(3) C18 .049(2) .266(9) .072(3) -.002(3) .000(2) -.012(4) C19 .062(3) .230(9) .154(7) -.008(4) .008(4) -.090(7) C20 .076(3) .127(5) .207(8) -.008(3) .011(4) -.052(5) C21 .073(2) .107(4) .151(5) .000(2) .007(3) .009(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C9 . . 1.310(6) yes F2 C9 . . 1.340(5) yes F3 C9 . . 1.339(6) yes O1 C1 . . 1.392(7) yes O1 C2 . . 1.372(5) yes O2 C11 . . 1.213(4) yes O3 C12 . . 1.190(4) yes O4 C12 . . 1.334(4) yes O4 C13 . . 1.441(5) yes N1 C11 . . 1.397(4) yes N1 C12 . . 1.380(4) yes N1 C14 . . 1.460(4) yes C1 H1a . . 1.07 no C1 H1b . . .77 no C1 H1c . . .97 no C2 C3 . . 1.384(6) yes C2 C7 . . 1.377(6) yes C3 C4 . . 1.368(5) yes C3 H3 . . 1.04 no C4 C5 . . 1.380(5) yes C4 H4 . . 1.08 no C5 C6 . . 1.377(5) yes C5 C8 . . 1.523(5) yes C6 C7 . . 1.382(6) yes C6 H6 . . .96 no C7 H7 . . .95 no C8 C9 . . 1.518(6) yes C8 C10 . . 1.531(5) yes C8 H8 . . .980 no C10 C11 . . 1.498(5) yes C10 H10a . . .85 no C10 H10b . . 1.06 no C13 C14 . . 1.526(6) yes C13 H13a . . .87 no C13 H13b . . 1.21 no C14 C15 . . 1.539(5) yes C14 H14 . . .94 no C15 C16 . . 1.499(6) yes C15 H15a . . .94 no C15 H15b . . .95 no C16 C17 . . 1.378(6) yes C16 C21 . . 1.388(6) yes C17 C18 . . 1.378(8) yes C17 H17 . . .96 no C18 C19 . . 1.370(10) yes C18 H18 . . .94 no C19 C20 . . 1.360(10) yes C19 H19 . . .960 no C20 C21 . . 1.403(9) yes C20 H20 . . .98 no C21 H21 . . .98 no