#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011449.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_2011449 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e455 _journal_page_last e456 _publ_section_title ; Diethyl trans-2,3-dibenzoyl-2-butenedioate ; loop_ _publ_author_name 'Li, Yi-Zhi' 'Dai, Rong-Bin' 'Wu, An-Xin' 'Wang, Min' 'Li, Qin-Xi' 'Sun, Gang-Chun' 'Wang, Liu-Fang' 'Xia, Chun-Gu' _chemical_formula_moiety 'C22 H20 O6' _chemical_formula_sum 'C22 H20 O6' _chemical_formula_weight 380.38 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.828(6) _cell_length_b 15.174(5) _cell_length_c 16.420(7) _cell_angle_alpha 113.52(3) _cell_angle_beta 99.27(4) _cell_angle_gamma 83.53(4) _cell_volume 1987.6(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.271 _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 O11 .00662(8) .50155(5) .12518(4) .07635(19) Uani d . 1 . . O O12 .20153(8) .39634(5) .08928(4) .0799(2) Uani d . 1 . . O O13 -.15387(7) .49208(5) .28150(5) .07019(16) Uani d . 1 . . O O14 .29288(6) .51417(4) .42116(4) .05981(14) Uani d . 1 . . O O15 .07138(6) .59348(4) .45891(3) .05397(13) Uani d . 1 . . O O16 .44367(7) .51032(5) .25929(5) .07042(16) Uani d . 1 . . O C11 .12183(9) .46319(5) .14712(5) .05022(17) Uani d . 1 . . C C12 .18923(8) .48043(5) .23955(5) .04256(15) Uani d . 1 . . C C13 .10007(8) .52521(5) .30725(4) .04064(14) Uani d . 1 . . C C14 .16661(8) .54263(5) .39989(5) .04497(16) Uani d . 1 . . C C15 .15276(12) .36875(9) -.00669(7) .0805(3) Uani d . 1 . . C H151 .0607 .4061 -.0172 .080 Uiso calc R 1 . . H H152 .1327 .3009 -.0355 .080 Uiso calc R 1 . . H C16 .28599(15) .39035(9) -.04097(8) .0929(3) Uani d . 1 . . C H161 .2630 .3736 -.1044 .080 Uiso calc R 1 . . H H162 .3761 .3535 -.0290 .080 Uiso calc R 1 . . H H163 .3041 .4577 -.0115 .080 Uiso calc R 1 . . H C17 .12746(10) .61271(7) .55240(5) .0627(2) Uani d . 1 . . C H171 .2190 .6493 .5710 .080 Uiso calc R 1 . . H H172 .1527 .5528 .5608 .080 Uiso calc R 1 . . H C18 .00133(11) .66939(6) .60635(6) .0654(2) Uani d . 1 . . C H181 .0344 .6834 .6687 .080 Uiso calc R 1 . . H H182 -.0886 .6325 .5873 .080 Uiso calc R 1 . . H H183 -.0225 .7285 .5975 .080 Uiso calc R 1 . . H C111 .40709(7) .35697(5) .25058(4) .04054(14) Uani d . 1 . . C C112 .56257(9) .32814(6) .25347(5) .05188(17) Uani d . 1 . . C H11A .6344 .3707 .2578 .080 Uiso calc R 1 . . H C113 .61092(10) .23801(6) .25006(6) .0655(2) Uani d . 1 . . C H11B .7148 .2189 .2506 .080 Uiso calc R 1 . . H C114 .50469(11) .17523(6) .24574(6) .0661(2) Uani d . 1 . . C H11C .5376 .1147 .2455 .080 Uiso calc R 1 . . H C115 .35100(10) .20222(6) .24180(6) .0603(2) Uani d . 1 . . C H11D .2798 .1594 .2376 .080 Uiso calc R 1 . . H C116 .30173(8) .29194(5) .24396(5) .04793(16) Uani d . 1 . . C H11E .1972 .3095 .2410 .080 Uiso calc R 1 . . H C117 .35294(8) .45200(5) .25282(5) .04772(16) Uani d . 1 . . C C121 -.11949(8) .64702(5) .29435(4) .04367(15) Uani d . 1 . . C C122 -.27624(9) .67151(6) .28460(5) .05212(17) Uani d . 1 . . C H12B -.3474 .6274 .2774 .080 Uiso calc R 1 . . H C123 -.32579(10) .76161(6) .28559(6) .0611(2) Uani d . 1 . . C H12C -.4305 .7782 .2803 .080 Uiso calc R 1 . . H C124 -.22442(11) .82591(6) .29404(6) .0620(2) Uani d . 1 . . C H12D -.2603 .8856 .2933 .080 Uiso calc R 1 . . H C125 -.06708(10) .80406(6) .30380(6) .0605(2) Uani d . 1 . . C H12E .0023 .8488 .3099 .080 Uiso calc R 1 . . H C126 -.01497(9) .71435(5) .30438(5) .05078(17) Uani d . 1 . . C H12F .0900 .6991 .3115 .080 Uiso calc R 1 . . H C127 -.06356(9) .55232(5) .29246(5) .04917(17) Uani d . 1 . . C O21 .28058(7) -.02632(5) -.02297(5) .07907(19) Uani d . 1 . . O O22 .23038(5) .13180(4) .01489(3) .04960(12) Uani d . 1 . . O O23 -.02822(7) .16621(4) .14567(4) .06527(15) Uani d . 1 . . O C21 .19269(8) .04491(5) .00059(5) .05027(17) Uani d . 1 . . C C22 .03379(8) .04454(5) .01468(5) .04837(16) Uani d . 1 . . C C23 .38731(9) .14387(6) .00614(6) .05532(18) Uani d . 1 . . C H231 .4574 .1040 .0306 .080 Uiso calc R 1 . . H H232 .4122 .2104 .0404 .080 Uiso calc R 1 . . H C24 .40877(12) .11695(8) -.08979(7) .0748(2) Uani d . 1 . . C H241 .5142 .1233 -.0935 .080 Uiso calc R 1 . . H H242 .3437 .1588 -.1132 .080 Uiso calc R 1 . . H H243 .3822 .0515 -.1241 .080 Uiso calc R 1 . . H C211 -.12743(8) .19704(5) .01826(5) .04716(16) Uani d . 1 . . C C212 -.19498(10) .28516(6) .06529(6) .0611(2) Uani d . 1 . . C H21A -.1871 .3079 .1274 .080 Uiso calc R 1 . . H C213 -.27430(12) .34027(7) .02128(7) .0766(3) Uani d . 1 . . C H21B -.3196 .3998 .0540 .080 Uiso calc R 1 . . H C214 -.28707(12) .30865(7) -.06912(8) .0788(3) Uani d . 1 . . C H21C -.3416 .3465 -.0979 .080 Uiso calc R 1 . . H C215 -.21962(11) .22045(7) -.11912(7) .0727(2) Uani d . 1 . . C H21D -.2276 .1987 -.1811 .080 Uiso calc R 1 . . H C216 -.13982(10) .16535(6) -.07437(6) .0590(2) Uani d . 1 . . C H21E -.0938 .1061 -.1070 .080 Uiso calc R 1 . . H C217 -.04359(8) .13709(5) .06365(5) .04819(16) Uani d . 1 . . C O31 .34255(7) .85144(4) .40777(4) .06878(16) Uani d . 1 . . O O32 .51699(7) .80945(4) .50126(4) .06315(15) Uani d . 1 . . O O33 .53995(7) 1.00782(4) .67139(4) .06577(15) Uani d . 1 . . O C31 .44906(9) .87216(6) .47036(5) .05367(18) Uani d . 1 . . C C32 .51740(9) .96528(6) .51851(5) .05484(18) Uani d . 1 . . C C33 .46692(11) .71254(6) .46203(6) .0653(2) Uani d . 1 . . C H331 .4504 .6903 .3973 .080 Uiso calc R 1 . . H H332 .3714 .7096 .4827 .080 Uiso calc R 1 . . H C34 .59145(13) .65127(7) .49072(7) .0809(3) Uani d . 1 . . C H341 .5465 .6007 .4982 .080 Uiso calc R 1 . . H H342 .6479 .6901 .5464 .080 Uiso calc R 1 . . H H343 .6598 .6237 .4459 .080 Uiso calc R 1 . . H C311 .77690(8) .95936(5) .61405(5) .04459(15) Uani d . 1 . . C C312 .85644(9) .92821(6) .53976(5) .05626(19) Uani d . 1 . . C H31A .8035 .9212 .4839 .080 Uiso calc R 1 . . H C313 1.01386(10) .90758(7) .54853(6) .0655(2) Uani d . 1 . . C H31B 1.0660 .8863 .4986 .080 Uiso calc R 1 . . H C314 1.09319(10) .91872(6) .63161(6) .0658(2) Uani d . 1 . . C H31C 1.1992 .9068 .6378 .080 Uiso calc R 1 . . H C315 1.01562(11) .94735(6) .70486(6) .0646(2) Uani d . 1 . . C H31D 1.0686 .9530 .7603 .080 Uiso calc R 1 . . H C316 .85847(9) .96784(6) .69610(5) .05354(18) Uani d . 1 . . C H31E .8068 .9876 .7461 .080 Uiso calc R 1 . . H C317 .61051(9) .98141(5) .60530(5) .04932(17) Uani d . 1 . . C 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 O11 .0772(4) .0808(4) .0586(3) .0187(3) .0033(3) .0221(3) O12 .0768(4) .1017(5) .0562(3) .0255(4) .0128(3) .0318(3) O13 .0588(3) .0666(4) .0882(4) -.0031(3) .0075(3) .0340(3) O14 .0560(3) .0662(3) .0536(3) .0002(3) .0032(2) .0218(3) O15 .0526(3) .0600(3) .0478(3) -.0009(2) .0079(2) .0193(2) O16 .0628(4) .0685(4) .0863(4) -.0048(3) .0135(3) .0348(3) C11 .0517(4) .0495(4) .0498(4) .0042(3) .0056(3) .0218(3) C12 .0437(4) .0402(3) .0443(4) -.0026(3) .0051(3) .0170(3) C13 .0424(3) .0376(3) .0433(4) -.0019(3) .0060(3) .0170(3) C14 .0460(4) .0429(4) .0466(4) -.0045(3) .0053(3) .0176(3) C15 .0760(6) .0952(7) .0690(6) .0172(5) .0139(5) .0347(5) C16 .1136(9) .0933(8) .0735(6) .0051(7) .0103(6) .0375(6) C17 .0639(5) .0713(5) .0518(4) -.0101(4) .0057(4) .0216(4) C18 .0728(5) .0653(5) .0575(5) -.0098(4) .0138(4) .0195(4) C111 .0373(3) .0452(4) .0381(3) -.0022(3) .0043(3) .0153(3) C112 .0445(4) .0544(4) .0543(4) -.0029(3) .0038(3) .0195(3) C113 .0517(5) .0647(5) .0723(5) .0070(4) .0037(4) .0228(4) C114 .0724(6) .0554(5) .0683(5) .0062(4) .0051(4) .0257(4) C115 .0647(5) .0558(5) .0640(5) -.0079(4) .0081(4) .0258(4) C116 .0448(4) .0499(4) .0484(4) -.0007(3) .0072(3) .0184(3) C117 .0477(4) .0497(4) .0460(4) -.0012(3) .0068(3) .0189(3) C121 .0433(4) .0472(4) .0408(3) -.0009(3) .0072(3) .0172(3) C122 .0471(4) .0577(4) .0514(4) -.0020(3) .0057(3) .0214(3) C123 .0526(4) .0665(5) .0597(5) .0113(4) .0098(4) .0227(4) C124 .0711(5) .0531(4) .0609(5) .0088(4) .0126(4) .0227(4) C125 .0673(5) .0527(4) .0651(5) -.0076(4) .0119(4) .0241(4) C126 .0470(4) .0507(4) .0553(4) -.0012(3) .0084(3) .0209(3) C127 .0475(4) .0516(4) .0477(4) -.0008(3) .0061(3) .0191(3) O21 .0561(4) .0656(4) .1194(6) .0039(3) .0224(4) .0376(4) O22 .0417(3) .0498(3) .0579(3) -.0036(2) .0076(2) .0207(2) O23 .0633(3) .0675(4) .0635(4) .0021(3) .0117(3) .0241(3) C21 .0425(4) .0497(4) .0603(4) -.0003(3) .0071(3) .0235(3) C22 .0420(4) .0503(4) .0549(4) .0013(3) .0083(3) .0228(3) C23 .0447(4) .0553(4) .0671(5) -.0060(3) .0065(3) .0244(4) C24 .0701(6) .0793(6) .0790(6) -.0064(5) .0176(5) .0311(5) C211 .0397(3) .0464(4) .0547(4) -.0029(3) .0066(3) .0186(3) C212 .0631(5) .0526(4) .0642(5) .0010(4) .0125(4) .0187(4) C213 .0783(6) .0607(5) .0892(7) .0105(5) .0191(5) .0279(5) C214 .0738(6) .0716(6) .0955(7) .0012(5) -.0007(5) .0427(6) C215 .0730(6) .0790(6) .0691(6) -.0008(5) .0059(5) .0339(5) C216 .0582(5) .0545(4) .0598(5) .0024(4) .0061(4) .0193(4) C217 .0424(4) .0508(4) .0510(4) -.0033(3) .0083(3) .0183(3) O31 .0687(4) .0588(3) .0780(4) -.0026(3) .0029(3) .0284(3) O32 .0638(3) .0553(3) .0681(4) -.0095(3) -.0022(3) .0241(3) O33 .0646(4) .0728(4) .0608(3) .0007(3) .0130(3) .0261(3) C31 .0492(4) .0524(4) .0595(5) -.0062(3) .0075(4) .0206(4) C32 .0518(4) .0544(4) .0570(4) .0000(3) .0096(3) .0201(4) C33 .0683(5) .0570(5) .0709(5) -.0117(4) .0013(4) .0256(4) C34 .0870(7) .0735(6) .0794(6) -.0071(5) -.0028(5) .0309(5) C311 .0485(4) .0392(3) .0454(4) -.0042(3) .0029(3) .0164(3) C312 .0529(4) .0653(5) .0502(4) -.0042(4) .0020(3) .0235(4) C313 .0608(5) .0735(6) .0650(5) -.0006(4) .0130(4) .0288(4) C314 .0542(5) .0669(5) .0764(6) -.0008(4) .0001(4) .0316(5) C315 .0673(5) .0658(5) .0592(5) -.0075(4) -.0057(4) .0269(4) C316 .0614(5) .0518(4) .0481(4) -.0069(3) .0037(3) .0203(3) C317 .0539(4) .0454(4) .0491(4) -.0043(3) .0083(3) .0178(3) 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 O11 C11 . 1.1912(11) y O12 C11 . 1.3082(12) y O12 C15 . 1.4625(13) y O13 C127 . 1.2207(11) y O14 C14 . 1.1990(11) y O15 C14 . 1.3270(12) y O15 C17 . 1.4551(12) y O16 C117 . 1.2219(11) y C11 C12 . 1.4674(12) y C12 C13 . 1.3694(12) y C12 C117 . 1.4681(14) y C13 C127 . 1.4654(14) y C13 C14 . 1.4680(12) y C15 C16 . 1.5017(18) y C15 H151 . .9700 ? C15 H152 . .9700 ? C16 H161 . .9600 ? C16 H162 . .9600 ? C16 H163 . .9600 ? C17 C18 . 1.5026(15) y C17 H171 . .9700 ? C17 H172 . .9700 ? C18 H181 . .9600 ? C18 H182 . .9600 ? C18 H183 . .9600 ? C111 C112 . 1.3921(13) y C111 C116 . 1.3926(12) y C111 C117 . 1.4551(11) y C112 C113 . 1.3678(13) y C112 H11A . .9300 ? C113 C114 . 1.3848(15) y C113 H11B . .9300 ? C114 C115 . 1.3712(15) y C114 H11C . .9300 ? C115 C116 . 1.3700(12) y C115 H11D . .9300 ? C116 H11E . .9300 ? C121 C122 . 1.3924(14) y C121 C126 . 1.3970(12) y C121 C127 . 1.4557(12) y C122 C123 . 1.3821(13) y C122 H12B . .9300 ? C123 C124 . 1.3494(14) y C123 H12C . .9300 ? C124 C125 . 1.3899(16) y C124 H12D . .9300 ? C125 C126 . 1.3902(12) y C125 H12E . .9300 ? C126 H12F . .9300 ? O21 C21 . 1.2223(11) y O22 C21 . 1.3156(10) y O22 C23 . 1.4546(13) y O23 C217 . 1.2277(11) y C21 C22 . 1.4590(14) y C22 C22 2 1.4086(16) y C22 C217 . 1.4646(13) y C23 C24 . 1.4996(14) y C23 H231 . .9700 ? C23 H232 . .9700 ? C24 H241 . .9600 ? C24 H242 . .9600 ? C24 H243 . .9600 ? C211 C212 . 1.3727(13) y C211 C216 . 1.3896(13) y C211 C217 . 1.4637(12) y C212 C213 . 1.3781(14) y C212 H21A . .9300 ? C213 C214 . 1.3549(16) y C213 H21B . .9300 ? C214 C215 . 1.3858(16) y C214 H21C . .9300 ? C215 C216 . 1.3879(14) y C215 H21D . .9300 ? C216 H21E . .9300 ? O31 C31 . 1.2397(12) y O32 C31 . 1.2965(11) y O32 C33 . 1.4393(12) y O33 C317 . 1.2411(11) y C31 C32 . 1.4603(13) y C32 C32 2_676 1.3970(17) y C32 C317 . 1.4684(13) y C33 C34 . 1.4991(15) y C33 H331 . .9700 ? C33 H332 . .9700 ? C34 H341 . .9600 ? C34 H342 . .9600 ? C34 H343 . .9600 ? C311 C316 . 1.3857(12) y C311 C312 . 1.3948(13) y C311 C317 . 1.4662(14) y C312 C313 . 1.3868(15) y C312 H31A . .9300 ? C313 C314 . 1.3838(15) y C313 H31B . .9300 ? C314 C315 . 1.3732(15) y C314 H31C . .9300 ? C315 C316 . 1.3842(15) y C315 H31D . .9300 ? C316 H31E . .9300 ?