#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011671.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_2011671 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1482 _journal_page_last 1483 _publ_section_title ; Ethyl 2-[N-(tert-butyloxycarbonyl)-L-alanylamino]-4-methyl-1,3-thiazole-5 -carboxylate reveals trans orientation of the preceding amide N-H with respect to the thiazole ring sulphur ; _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _publ_author_name 'Singh, Umesh Prasad' 'Thomas, Mini' 'Seshadri, T.P.' 'Bhattacharya, Santanu' _chemical_formula_moiety 'C15 H23 N3 O5 S' _chemical_formula_sum 'C15 H23 N3 O5 S' _chemical_formula_weight 357.42 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 19.2711(10) _cell_length_b 9.769(3) _cell_length_c 10.2592(10) _cell_angle_alpha 90.000(10) _cell_angle_beta 103.666(13) _cell_angle_gamma 90.000(10) _cell_volume 1876.8(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.265 _diffrn_ambient_temperature 293(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 C1 .2714(3) .8387(14) -.1010(5) .160(4) Uani d . 1 . . C H1A .2662 .7496 -.0650 .240 Uiso calc R 1 . . H H1B .2752 .8300 -.1922 .240 Uiso calc R 1 . . H H1C .2305 .8937 -.0980 .240 Uiso calc R 1 . . H C2 .4031(3) .8156(7) .0015(5) .1119(19) Uani d . 1 . . C H2A .4424 .8569 .0644 .168 Uiso calc R 1 . . H H2B .4157 .8030 -.0829 .168 Uiso calc R 1 . . H H2C .3924 .7284 .0353 .168 Uiso calc R 1 . . H C3 .35335(17) 1.04047(13) -.07835(15) .119(2) Uani d . 1 . . C H3A .3111 1.0960 -.0956 .179 Uiso calc R 1 . . H H3B .3670 1.0235 -.1610 .179 Uiso calc R 1 . . H H3C .3913 1.0874 -.0173 .179 Uiso calc R 1 . . H C4 .33876(17) .90706(13) -.01775(15) .0731(10) Uani d R 1 . . C O1 .32967(6) .94856(12) .11453(11) .0680(6) Uani d R 1 . . O C0' .31757(7) .85388(13) .20182(11) .0585(7) Uani d R 1 . . C O0' .30309(6) .73517(12) .17723(12) .0901(9) Uani d R 1 . . O N1 .32382(7) .91199(13) .32228(11) .0641(7) Uani d R 1 . . N H1 .3326 .9982 .3320 .077 Uiso calc R 1 . . H C1A .31590(7) .83149(13) .43640(11) .0581(7) Uani d R 1 . . C H1AA .3079 .7356 .4089 .070 Uiso calc R 1 . . H C1B .3822(2) .8409(6) .5504(4) .0861(12) Uani d . 1 . . C H1B1 .4224 .8042 .5216 .129 Uiso calc R 1 . . H H1B2 .3750 .7894 .6258 .129 Uiso calc R 1 . . H H1B3 .3913 .9349 .5760 .129 Uiso calc R 1 . . H C1' .25284(19) .8821(3) .4848(3) .0509(7) Uani d . 1 . . C O1' .23896(15) 1.0042(2) .4951(3) .0661(6) Uani d . 1 . . O N2 .21172(13) .7829(3) .5221(2) .0511(5) Uani d . 1 . . N H2 .2228 .6991 .5113 .061 Uiso calc R 1 . . H C5 .15358(15) .8067(3) .5757(3) .0475(6) Uani d . 1 . . C N3 .11963(14) .7040(3) .6120(3) .0542(6) Uani d . 1 . . N C6 .06421(17) .7486(4) .6642(3) .0559(7) Uani d . 1 . . C C6' .0186(2) .6434(4) .7081(5) .0801(11) Uani d . 1 . . C H6'1 .0393 .5545 .7051 .120 Uiso calc R 1 . . H H6'2 -.0283 .6452 .6494 .120 Uiso calc R 1 . . H H6'3 .0152 .6628 .7982 .120 Uiso calc R 1 . . H C7 .05840(17) .8894(3) .6674(3) .0551(7) Uani d . 1 . . C S1 .12288(4) .96626(6) .60170(8) .0570(2) Uani d . 1 . . S C8' .00871(18) .9806(5) .7128(4) .0671(8) Uani d . 1 . . C O8' .01048(17) 1.1029(3) .7036(4) .0948(10) Uani d . 1 . . O O9 -.03728(16) .9129(3) .7656(3) .0872(8) Uani d . 1 . . O C10 -.0873(3) 1.0027(6) .8134(6) .1105(17) Uani d D 1 . . C H10A -.1214 1.0432 .7385 .133 Uiso calc R 1 . . H H10B -.0618 1.0754 .8692 .133 Uiso calc R 1 . . H C11 -.1240(4) .9120(7) .8925(9) .157(3) Uani d D 1 . . C H11A -.1486 .8404 .8358 .235 Uiso calc R 1 . . H H11B -.1577 .9645 .9271 .235 Uiso calc R 1 . . H H11C -.0893 .8724 .9657 .235 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 C1 .117(4) .284(12) .070(3) -.029(6) .002(2) -.020(5) C2 .143(4) .108(4) .095(3) .058(4) .047(3) -.002(3) C3 .175(5) .110(4) .093(3) .041(4) .069(4) .034(3) C4 .082(2) .083(3) .0574(17) .019(2) .0235(15) .0046(17) O1 .0926(14) .0556(14) .0639(11) .0128(12) .0345(10) .0073(11) C0' .0647(16) .0499(19) .0630(16) .0007(14) .0194(13) .0012(14) O0' .132(2) .0593(17) .0757(16) -.0286(16) .0191(16) -.0123(14) N1 .101(2) .0345(13) .0694(15) -.0052(13) .0466(14) -.0001(11) C1A .0784(18) .0328(13) .0717(17) -.0004(14) .0345(14) .0066(14) C1B .076(2) .089(3) .095(3) .014(2) .0232(18) .025(3) C1' .0704(18) .0304(15) .0561(15) -.0016(11) .0236(13) .0004(11) O1' .0869(15) .0273(12) .0958(15) -.0012(9) .0450(13) .0027(10) N2 .0693(14) .0275(10) .0622(13) -.0019(10) .0270(11) .0000(10) C5 .0631(15) .0298(13) .0502(12) -.0023(11) .0149(11) .0006(10) N3 .0690(15) .0308(12) .0674(14) -.0022(10) .0251(12) .0010(10) C6 .0595(16) .0424(15) .0680(17) -.0007(13) .0194(13) .0026(13) C6' .086(2) .055(2) .112(3) -.0030(19) .047(2) .010(2) C7 .0591(17) .0458(17) .0608(16) .0043(13) .0147(13) -.0011(14) S1 .0666(4) .0318(4) .0743(5) .0025(3) .0201(3) -.0004(3) C8' .0628(17) .056(2) .082(2) .0035(17) .0156(15) -.0074(18) O8' .0875(18) .0509(16) .149(3) .0145(13) .0331(18) -.0126(17) O9 .0866(17) .0715(19) .117(2) .0099(14) .0518(15) -.0043(16) C10 .106(3) .096(4) .148(4) .019(3) .066(3) -.015(3) C11 .150(6) .113(6) .252(9) .004(4) .135(7) -.005(6) 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 C1 C4 . 1.529(7) no C2 C4 . 1.504(5) no C3 C4 . 1.499(2) yes C4 O1 . 1.466(2) yes O1 C0' . 1.346(2) yes C0' O0' . 1.206(2) yes C0' N1 . 1.339(2) yes N1 C1A . 1.448(2) yes C1A C1' . 1.501(4) no C1A C1B . 1.518(4) no C1' O1' . 1.233(4) yes C1' N2 . 1.362(4) yes N2 C5 . 1.380(4) yes C5 N3 . 1.299(4) yes C5 S1 . 1.710(3) yes N3 C6 . 1.374(4) yes C6 C7 . 1.381(5) yes C6 C6' . 1.490(5) no C7 C8' . 1.463(5) yes C7 S1 . 1.720(3) yes C8' O8' . 1.199(6) yes C8' O9 . 1.320(5) yes O9 C10 . 1.470(5) no C10 C11 . 1.489(3) no _cod_database_code 2011671