#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005253.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_2005253 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2029 _journal_page_last 2032 _publ_section_title ; (2R)-3-[(4S)-4-Benzyl-2-oxo-3-oxazolidinyl]-3-oxo-2-[(1R,2S)-2-vinylcyclo- hexyl]propionic Acid Methyl Ester and (2R)-3-[(4S)-4-Benzyl-2-oxo-3- oxazolidinyl]-3-oxo-2-[(1R,2S)-2-vinylcyclopentyl]propionic Acid Methyl Ester ; _chemical_formula_sum 'C21 H25 N O5' _chemical_formula_weight 371.42 _symmetry_cell_setting Orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 9.272(5) _cell_length_b 9.699(2) _cell_length_c 21.210(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1907(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.293 _cell_measurement_temperature 153(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1 .7064(3) .2677(2) .51474(8) .0710(7) C2 1 .6852(3) .2412(3) .4535(1) .0486(7) O2 1 .6858(3) .1267(2) .43275(8) .0695(7) N3 1 .6630(2) .3635(2) .42199(8) .0352(4) C4 1 .6603(3) .4814(3) .4659(1) .0392(6) H4 1 .7275 .555 .4507 .047 C41 1 .5091(3) .5401(3) .4735(1) .0415(6) H41A 1 .4726 .5704 .4319 .05 H41B 1 .444 .467(4) .4895 .05 C42 1 .5074(3) .6602(2) .5184(1) .0351(5) C43 1 .4302(3) .6558(3) .5745(1) .0373(5) H43 1 .3778 .5749 .5851 .045 C44 1 .4281(3) .7668(3) .6150(1) .0413(6) H44 1 .3739 .762 .6529 .05 C45 1 .5041(3) .8846(3) .6009(1) .0432(6) H45 1 .503 .9609 .629 .052 C46 1 .5821(3) .8910(3) .5454(1) .0446(6) H46 1 .6352 .9719 .5353 .054 C47 1 .5830(3) .7805(3) .5048(1) .0425(6) H47 1 .6363 .7864 .4667 .051 C5 1 .7215(4) .4134(3) .5245(1) .0665(9) H5A 1 .8243 .4382 .53 .08 H5B 1 .6675 .443(6) .5624 .08 C1' 1 .6604(2) .3849(2) .3574(1) .0295(5) O3 1 .6553(2) .5009(2) .33758(7) .0413(4) C2' 1 .6655(2) .2586(2) .31526(9) .0280(4) H2' 1 .605 .1858 .3357 .034 C3' 1 .8193(2) .2066(2) .3144(1) .0312(5) O4 1 .9195(2) .2662(2) .3370(1) .0573(5) O5 1 .8296(2) .0890(2) .28349(8) .0377(4) C4' 1 .9733(3) .0343(3) .2763(1) .0424(6) H4'A 1 .9696 -0.05 .2509 .064 H4'B 1 1.0135 .013(5) .3179 .064 H4'C 1 1.0343 .1027 .2551 .064 C1'' 1 .6083(2) .2786(2) .2481(1) .0337(5) H1'' 1 .5964 .1838 .2303 .04 C2'' 1 .4607(2) .3481(2) .2422(1) .0329(5) H2'' 1 .4669 .4436 .2597 .039 C3'' 1 .4460(3) .3561(3) .1703(1) .0374(5) H3''A 1 .4147 .2664 .1527 .045 H3''B 1 .3754 .428(4) .1581 .045 C4'' 1 .5963(3) .3931(3) .1474(1) .0497(7) H4''A 1 .6022 .4927 .1374 .06 H4''B 1 .6207 .340(5) .109 .06 C5'' 1 .6998(3) .3566(3) .2014(1) .0423(6) H5''A 1 .7802 .2986 .1859 .051 H5''B 1 .7402 .441(5) .2207 .051 C6'' 1 .3439(3) .2723(3) .2752(1) .0399(6) H6'' 1 .3178 .1841 .2594 .048 C7'' 1 .2742(3) .3187(3) .3245(1) .0540(7) H7''A 1 .2974 .4065 .3415 .065 H7''B 1 .2004 .265(5) .3432 .065