#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005267.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_2005267 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 1995 _journal_page_last 1997 _publ_section_title ; \b-Zearalenol Sesquihydrate ; _chemical_formula_iupac 'C18 H24 O5, 1.5H2 O' _chemical_formula_moiety 'C18 H27 O6' _chemical_formula_sum 'C18 H27 O6.5' _[local]_cod_chemical_formula_sum_orig 'C18 H27 O6.50' _chemical_formula_weight 347.4 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.398(2) _cell_length_b 9.858(2) _cell_length_c 12.781(3) _cell_angle_alpha 94.89(1) _cell_angle_beta 103.94(2) _cell_angle_gamma 113.36(2) _cell_volume 923.2(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.25 _exptl_crystal_density_meas 1.249 _cell_measurement_temperature 293(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 C1A 1 -.0661(4) -0.2583(3) .3519(2) .0427(7) C2A 1 -.0918(5) -0.4008(4) .3314(2) .0466(7) C3A 1 -0.2494(5) -0.5223(4) .2437(3) .0512(8) C4A 1 -0.1945(6) -0.6159(4) .1706(3) .0581(9) C5A 1 -.0808(5) -0.5231(4) .1028(3) .0557(8) C6A 1 -0.1820(5) -0.4762(3) .0104(2) .0479(7) C7A 1 -.0599(6) -0.3513(4) -.0343(3) .0592(9) C8A 1 .0474(5) -0.1970(4) .0443(3) .0549(8) C9A 1 -.0663(6) -0.1142(4) .0599(3) .0565(9) C10A 1 .0420(6) .0333(4) .1458(3) .0554(9) O11A 1 .0701(3) -.0176(2) .2511(2) .0485(5) C12A 1 .1122(5) .0779(3) .3433(2) .0445(7) O13A 1 .1281(4) .2072(2) .3447(2) .0614(7) C14A 1 .2227(8) .1338(4) .1329(4) .076(1) O15A 1 -0.2875(4) -0.6098(3) -.0778(2) .0559(6) C16A 1 .1445(4) .0170(3) .4440(2) .0409(6) C17A 1 .2595(4) .1221(3) .5425(2) .0398(6) C18A 1 .3130(4) .0760(3) .6383(3) .0441(7) C19A 1 .2504(4) -.0765(3) .6384(2) .0420(7) C20A 1 .1339(4) -0.1828(3) .5431(2) .0411(7) C21A 1 .0768(4) -0.1398(3) .4456(2) .0399(6) O22A 1 .3246(3) .2743(2) .5486(2) .0496(6) O23A 1 .2924(4) -0.1277(3) .7322(2) .0542(6) C1B 1 .5751(5) 1.0180(3) .4026(3) .0429(7) C2B 1 .6931(5) 1.1587(4) .4127(3) .0492(8) C3B 1 .7268(6) 1.2894(4) .4983(3) .0534(8) C4B 1 .9236(6) 1.3699(4) .5703(3) .0576(9) C5B 1 .9842(5) 1.2722(4) .6403(3) .0501(7) C6B 1 .9044(5) 1.2382(4) .7342(3) .0509(7) C7B 1 .9627(6) 1.1331(4) .7972(3) .0598(9) C8B 1 .8922(5) .9734(4) .7314(3) .0575(9) C9B 1 .6906(5) .8805(4) .7127(3) .0501(7) C10B 1 .6004(5) .7386(3) .6234(2) .0455(7) O11B 1 .5803(3) .7897(2) .5180(2) .0468(5) C12B 1 .4545(4) .6892(3) .4299(3) .0460(7) O13B 1 .3508(4) .5636(2) .4367(2) .0618(7) C14B 1 .7065(6) .6444(4) .6245(3) .0588(9) O15B 1 .9658(4) 1.3805(3) .8074(2) .0664(7) C16B 1 .4579(4) .7393(3) .3247(3) .0421(7) C17B 1 .3929(5) .6247(3) .2307(3) .0470(7) C18B 1 .4088(5) .6577(4) .1294(3) .0496(8) C19B 1 .4831(4) .8062(4) .1198(2) .0462(7) C20B 1 .5429(5) .9215(4) .2100(3) .0453(7) C21B 1 .5305(4) .8913(3) .3124(2) .0412(6) O22B 1 .3124(4) .4756(2) .2325(2) .0628(7) O23B 1 .4944(4) .8457(3) .0209(2) .0573(6) OW1 1 .2901(4) .6251(3) .8320(2) .0584(6) OW2 1 .4713(4) .4522(4) .7772(2) .0705(7) OW3 1 .5143(9) .0816(4) .9080(3) .146(3) H1A 1 -0.144(5) -0.226(4) .312(3) .034(7) H2A 1 -.014(6) -0.433(5) .378(4) .06(1) H3A 1 -0.315(5) -0.484(4) .205(3) .044(9) H4A 1 -0.331(6) -0.596(5) .274(3) .06(1) H5A 1 -0.298(6) -0.705(5) .122(3) .06(1) H6A 1 -0.116(7) -0.662(6) .222(4) .08(1) H7A 1 .028(7) -0.436(6) .150(4) .08(1) H8A 1 -.028(6) -0.591(5) .073(4) .07(1) H9A 1 -0.274(5) -0.450(4) .030(3) .040(8) H10A 1 .040(6) -0.377(5) -.053(4) .07(1) H11A 1 -0.144(6) -0.338(4) -0.105(3) .06(1) H12A 1 .148(8) -0.138(6) .015(4) .09(2) H13A 1 .118(6) -0.214(5) .122(4) .07(1) H14A 1 -.098(8) -.088(6) -.017(5) .09(2) H15A 1 -0.174(6) -0.182(5) .085(3) .06(1) H16A 1 -.024(6) .090(5) .150(4) .07(1) H17A 1 .183(8) .139(6) .042(5) .10(2) H18A 1 .306(8) .068(6) .137(4) .09(1) H19A 1 .295(8) .224(6) .192(5) .10(2) H20A 1 -0.374(8) -0.578(6) -0.115(5) .10(2) H21A 1 .388(6) .142(5) .707(3) .06(1) H22A 1 .084(5) -0.295(4) .543(3) .046(9) H23A 1 .262(9) .275(7) .477(5) .12(2) H24A 1 .363(8) -.053(6) .786(5) .09(2) H1B 1 .519(6) .996(4) .453(3) .05(1) H2B 1 .758(5) 1.184(4) .356(3) .046(9) H3B 1 .693(7) 1.361(6) .458(4) .08(1) H4B 1 .645(5) 1.252(4) .544(3) .048(9) H5B 1 .933(7) 1.459(6) .613(4) .08(1) H6B 1 1.004(7) 1.412(5) .530(4) .07(1) H7B 1 .965(6) 1.186(6) .597(4) .07(1) H8B 1 1.120(6) 1.321(4) .673(3) .054(9) H9B 1 .765(6) 1.192(4) .703(3) .052(9) H10B 1 1.094(6) 1.170(5) .822(3) .06(1) H11B 1 .921(7) 1.134(6) .866(4) .08(1) H12B 1 .908(5) .984(4) .652(3) .06(1) H13B 1 .955(7) .925(5) .772(4) .08(1) H14B 1 .669(6) .851(5) .784(4) .07(1) H15B 1 .625(5) .940(4) .693(3) .043(8) H16B 1 .479(5) .668(4) .628(3) .037(8) H17B 1 .740(6) .622(5) .701(4) .06(1) H18B 1 .827(7) .706(5) .617(4) .07(1) H19B 1 .639(6) .545(5) .567(4) .07(1) H20B 1 .895(7) 1.381(6) .847(4) .08(1) H21B 1 .353(6) .577(5) .067(4) .07(1) H22B 1 .580(5) 1.020(5) .197(3) .052(9) H23B 1 .303(8) .468(6) .300(5) .09(2) H24B 1 .423(5) .769(4) -.029(3) .041(9) H1OW 1 .265(7) .685(6) .774(5) .09(1) H2OW 1 .20(1) .563(8) .824(5) .11(2) H3OW 1 .428(9) .519(8) .794(5) .11(2) H4OW 1 .43(1) .417(7) .690(6) .13(2) H5OW 1 .542(9) .039(7) .963(6) .11(2) H6OW 1 .58(1) .19(1) .924(8) .19(4) _cod_database_code 2005267