#------------------------------------------------------------------------------ #$Date: 2008-01-26 18:25:03 +0100 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003273.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_2003273 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 477 _journal_page_last 479 _publ_section_title ; (2S,3R,4S)-4-(1,1-Dimethylethoxycarbonylamino)-2,3-epoxy-5-phenylpentanoic Acid Ethyl Ester ; _chemical_formula_moiety 'C18 H25 N1 O5' _chemical_formula_sum 'C18 H25 N1 O5' _chemical_formula_weight 335.40 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,-z' _symmetry_space_group_name_H-M 'C 2' _cell_length_a 27.850(7) _cell_length_b 5.217(3) _cell_length_c 13.463(4) _cell_angle_alpha 90. _cell_angle_beta 80.57(2) _cell_angle_gamma 90. _cell_volume 1929.7 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.15 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54184 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 35 _cell_measurement_theta_max 45 _exptl_absorpt_coefficient_mu 0.655 _cell_measurement_temperature 295 _exptl_crystal_description 'needles' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source 'synthetic' _diffrn_measurement_device 'Enraf-Nonius CAD-4F' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.988 _exptl_absorpt_correction_T_max 1.015 _diffrn_reflns_number 1909 _reflns_number_total 1876 _reflns_number_observed 1752 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_max 72 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 2.1 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.098 _refine_ls_wR_factor_obs 0.109 _refine_ls_goodness_of_fit_obs 0.538 _refine_ls_number_reflns 1752 _refine_ls_number_parameters 217 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme 'w = 1/[\s(F^2^) + 0.0007F^2^]' _refine_ls_shift/esd_max 0.32 _refine_diff_density_max 0.364 _refine_diff_density_min -0.276 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'SHELX76 (Sheldrick, 1976)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .1705(3) -.1218(23) .3979(5) .106(5) O(1) .1604(3) -.037(3) .4805(5) .145(6) C(2) .2175(3) -.0884(19) .3327(4) .093(4) O(2) .24547(20) .1334(14) .3541(5) .104(3) C(3) .26306(20) -.1124(4) .3740(4) .073(3) C(4) .31081(18) -.1898(14) .3129(3) .0682(25) N(4) .31181(15) -.1550(12) .2053(3) .0634(19) C(5) .35166(24) -.0337(16) .3495(4) .083(3) O(11) .14151(21) -.2720(23) .3561(5) .141(6) C(12) .0903(5) -.283(4) .4176(12) .173(12) C(13) .0669(7) -.400(7) .3549(18) .29(3) C(41) .32296(16) -.3515(13) .1396(3) .0590(21) O(41) .32470(17) -.5756(11) .1651(3) .0797(22) O(42) .33030(14) -.2649(11) .04534(23) .0681(18) C(43) .34400(20) -.444449* -.0377(3) .069(3) C(44) .3019(3) -.6293(14) -.0431(5) .091(3) C(45) .3915(3) -.5871(19) -.0270(6) .096(4) C(46) .3515(4) -.2714(16) -.1290(5) .114(4) C(51) .40077(22) -.1074(17) .2957(5) .089(4) C(52) .4240(4) -.316(3) .3300(13) .146(9) C(53) .4696(5) -.378(4) .2742(15) .171(12) C(54) .4904(8) -.260(5) .2029(20) .242(22) C(55) .4647(5) -.036(5) .1630(11) .171(12) C(56) .4220(4) .029(3) .2139(9) .136(8) H(2) .2042(3) -.1721(19) .2690(4) .054(4) H(3) .27191(20) -.2181(14) .4376(4) .052(3) H(4A) .31616(18) -.3923(14) .3236(3) .058(3) H(4) .30359(15) .0309(12) .1771(3) .0543(23) H(5A) .35024(24) -.0674(16) .4291(4) .052(3) H(5B) .34577(24) .1673(16) .3368(4) .052(3) H(12A) .0760(5) -.094(4) .4376(12) .104(9) H(12B) .0893(5) -.397(4) .4849(12) .104(9) H(13A) .0291(7) -.423(7) .3881(18) .110(11) H(13B) .0828(7) -.586(7) .3353(18) .110(11) H(13C) .0695(7) -.283(7) .2880(18) .110(11) H(44A) .3121(3) -.7617(14) -.1046(5) .063(4) H(44B) .2702(3) -.5221(4) -.0554(5) .063(4) H(44C) .2936(3) -.7345(14) .0265(5) .063(4) H(45A) .4008(3) -.7186(19) -.0891(6) .063(3) H(45B) .3863(3) -.6924(19) .0429(6) .063(3) H(45C) .4205(3) -.4498(19) -.0273(6) .063(3) H(46A) .3619(4) -.3850(16) -.1962(5) .092(8) H(46B) .3799(4) -.1341(16) -.1226(5) .092(8) H(46C) .3180(4) -.1713(16) -.1335(5) .092(8) H(52) .4080(4) -.423(3) .3957(13) .051(5) H(53) .4875(5) -.548(4) .2957(15) .052(7) H(54) .5271(8) -.309(5) .1684(20) .095(13) H(55) .4804(5) .064(5) .0953(11) .079(7) H(56) .4036(4) .196(3) .1905(9) .067(6)