#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005071.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_2005071 _publ_section_title ; (5R)-5-[(S)-\a-Hydroxybenzyl]-5-(L-menthyloxy)-4- (1-pyrrolidinyl)furan-2(5H)-one ; _journal_name_full 'Acta Crystallographica C' _journal_page_first 1743 _journal_page_last 1745 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C25 H35 N O4' _chemical_formula_weight 413.54 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 92.44(3) _cell_angle_beta 105.51(3) _cell_angle_gamma 106.03(3) _cell_formula_units_Z 1 _cell_length_a 7.813(2) _cell_length_b 8.058(2) _cell_length_c 10.212(2) _cell_measurement_temperature 273(2) _cell_volume 590.7(2) _exptl_crystal_density_diffrn 1.163 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2005071 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 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 .5699(7) .0825(6) .4519(5) .0418(14) C2 1 .7203(13) .0609(12) .5479(9) .052(2) O2 1 .7081(8) -.0769(7) .5956(6) .068(2) C3 1 .8720(11) .2156(10) .5762(8) .046(2) H3 1 .9891(11) .2324(10) .6373(8) .055 C4 1 .8176(10) .3345(10) .4993(8) .038(2) C5 1 .6204(11) .2554(10) .4145(8) .039(2) C6 1 .4853(11) .3504(11) .4408(8) .050(2) H6 1 .5202(11) .4680(11) .4147(8) .060 O4 1 .2986(8) .2584(9) .3615(7) .068(2) H41 1 .305(11) .260(10) .288(7) .04(3) N1 1 .9220(9) .4963(9) .4960(7) .048(2) C7 1 1.1118(12) .5656(11) .5821(11) .078(3) H7A 1 1.1181(12) .5585(11) .6778(11) .093 H7B 1 1.1896(12) .5018(11) .5575(11) .093 C8 1 1.1726(16) .7512(14) .5561(15) .123(5) H8A 1 1.1542(16) .8274(14) .6237(15) .148 H8B 1 1.3031(16) .7868(14) .5597(15) .148 C9 1 1.0548(18) .7573(14) .4176(14) .109(4) H9A 1 1.0414(18) .8726(14) .4077(14) .131 H9B 1 1.1076(18) .7254(14) .3481(14) .131 C10 1 .8682(12) .6241(11) .4063(10) .065(3) H10A 1 .8056(12) .5703(11) .3125(10) .079 H10B 1 .7877(12) .6775(11) .4389(10) .079 O3 1 .5894(7) .2422(6) .2708(5) .0441(14) C11 1 .6791(10) .1353(10) .2081(8) .045(2) H11 1 .7352(10) .0690(10) .2764(8) .054 C12 1 .8267(11) .2536(10) .1591(8) .051(2) H12A 1 .9243(11) .3231(10) .2379(8) .061 H12B 1 .7739(11) .3326(10) .1042(8) .061 C13 1 .9136(11) .1574(11) .0747(9) .055(2) H13 1 .9738(11) .0833(11) .1323(9) .067 C14 1 .7546(12) .0415(12) -.0453(9) .065(3) H14A 1 .6949(12) .1134(12) -0.1038(9) .077 H14B 1 .8059(12) -.0227(12) -.0994(9) .077 C15 1 .6090(12) -.0878(11) .0074(9) .062(3) H15A 1 .6678(12) -0.1628(11) .0628(9) .075 H15B 1 .5115(12) -0.1604(11) -.0701(9) .075 C16 1 .5230(11) .0094(9) .0930(8) .046(2) H16 1 .4629(11) .0811(9) .0326(8) .056 C17 1 .3679(11) -0.1179(11) .1395(9) .059(2) H17 1 .3340(11) -.0497(11) .2048(9) .071 C18 1 .1921(12) -0.1961(12) .0174(10) .089(3) H18A 1 .1534(12) -0.1038(12) -.0260(10) .133 H18B 1 .2189(12) -0.2675(12) -.0474(10) .133 H18C 1 .0943(12) -0.2657(12) .0498(10) .133 C19 1 .4299(12) -0.2604(11) .2127(9) .070(3) H19A 1 .3335(12) -0.3260(11) .2482(9) .106 H19B 1 .4539(12) -0.3363(11) .1493(9) .106 H19C 1 .5413(12) -0.2095(11) .2867(9) .106 C20 1 1.0584(13) .2820(12) .0220(10) .080(3) H20A 1 1.1012(13) .2165(12) -.0363(10) .119 H20B 1 1.0035(13) .3610(12) -.0292(10) .119 H20C 1 1.1616(13) .3465(12) .0979(10) .119 C21 1 .4855(10) .3635(10) .5876(9) .045(2) C22 1 .5999(12) .5128(10) .6778(10) .057(3) H22 1 .6765(12) .6021(10) .6462(10) .068 C23 1 .6000(13) .5274(13) .8135(10) .073(3) H23 1 .6768(13) .6270(13) .8723(10) .087 C24 1 .4878(14) .3977(15) .8610(10) .072(3) H24 1 .4890(14) .4080(15) .9523(10) .087 C25 1 .3749(13) .2519(12) .7745(10) .065(3) H25 1 .2966(13) .1642(12) .8062(10) .078 C26 1 .3756(11) .2340(10) .6386(8) .049(2) H26 1 .3002(11) .1329(10) .5812(8) .059