#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000551.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_2000551 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1992 _journal_volume 48 _journal_page_first 1859 _journal_page_last 1862 loop_ _publ_author_name 'Chinnakali, K.' 'Sivakumar, K.' 'Natarajan, S.' _chemical_formula_sum 'C14 H14 F3 N1 O2' _chemical_formula_weight 285.26 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall ? _cell_length_a 14.392(2) _cell_length_b 18.837(3) _cell_length_c 10.191(2) _cell_angle_alpha 90.15(2) _cell_angle_beta 98.72(2) _cell_angle_gamma 85.49(2) _cell_volume 2722.3(8) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.392 _exptl_crystal_density_meas 1.405 _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 1.14 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1)a .3707(2) .1715(2) -.0021(3) C(2)a .3687(4) .1234(3) -.1036(5) C(3)a .2752(4) .1076(3) -.1695(5) C(4)a .1963(3) .1379(3) -.1339(5) C(5)a .1240(3) .2220(3) .0246(5) C(6)a .1358(3) .2694(2) .1275(5) C(7)a .2264(3) .2854(2) .1872(5) C(8)a .3041(3) .2507(2) .1386(5) C(9)a .2887(3) .2030(2) .0365(5) C(10)a .2004(3) .1872(2) -.0274(5) O(11)a .4430(2) .0983(2) -.1307(4) N(12)a .2372(3) .3327(2) .2889(4) C(13)a .1553(4) .3730(3) .3323(5) C(14)a .1153(4) .3343(3) .4374(6) C(15)a .3298(4) .3530(3) .3494(5) C(16)a .3652(4) .4117(3) .2775(5) C(17)a .1036(4) .1217(3) -.2123(6) F(18)a .0459(2) .0966(2) -.1340(3) F(19)a .1119(2) .0729(2) -.3041(3) F(20)a .0579(2) .1787(2) -.2707(3) O(1)b .0986(2) .0698(2) .2288(3) C(2)b .0932(4) .1187(3) .3326(6) C(3)b .1806(4) .1366(3) .4065(5) C(4)b .2640(4) .1101(3) .3759(5) C(5)b .3511(3) .0324(3) .2238(5) C(6)b .3467(3) -.0147(3) .1224(5) C(7)b .2611(3) -.0371(2) .0557(5) C(8)b .1786(3) -.0063(3) .0975(5) C(9)b .1845(3) .0423(3) .1982(5) C(10)b .2694(3) .0625(2) .2666(5) O(11)b .0153(3) .1412(2) .3484(4) N(12)b .2589(3) -.0855(2) -.0442(4) C(13)b .3454(3) -.1234(3) -.0773(5) C(14)b .3866(4) -.0866(3) -.1819(6) C(15)b .1707(4) -.1107(3) -.1102(5) C(16)b .1374(4) -.1711(3) -.0359(6) C(17)b .3523(4) .1296(3) .4582(6) F(18)b .4130(2) .1582(2) .3911(3) F(19)b .3378(2) .1761(2) .5544(3) F(20)b .4005(2) .0727(2) .5233(3) O(1)c .1330(2) .6886(2) .7486(3) C(2)c .1336(4) .6398(3) .8487(5) C(3)c .2248(4) .6131(2) .9173(5) C(4)c .3045(3) .6313(2) .8805(5) C(5)c .3803(3) .7030(3) .7193(5) C(6)c .3703(3) .7516(3) .6195(5) C(7)c .2810(3) .7826(2) .5595(5) C(8)c .2026(3) .7592(2) .6106(5) C(9)c .2153(3) .7099(2) .7102(5) C(10)c .3031(3) .6799(2) .7715(4) O(11)c .0585(2) .6237(2) .8730(4) N(12)c .2707(3) .8328(2) .4613(4) C(13)c .3530(4) .8614(3) .4143(6) C(14)c .3927(4) .8161(3) .3103(6) C(15)c .1777(4) .8639(3) .4013(5) C(16)c .1440(4) .9289(3) .4712(6) C(17)c .3968(4) .6029(3) .9564(6) F(18)c .4514(2) .5665(2) .8802(3) F(19)c .3870(2) .5577(2) .0520(3) F(20)c .4466(2) .6537(2) .0113(4) O(1)d .3932(2) .5516(2) .5083(3) C(2)d .3982(4) .6008(3) .4084(6) C(3)d .3087(4) .6304(3) .3376(5) C(4)d .2262(4) .6142(3) .3717(5) C(5)d .1432(3) .5466(3) .5293(5) C(6)d .1480(3) .4982(3) .6297(5) C(7)d .2350(3) .4640(2) .6889(5) C(8)d .3162(3) .4840(3) .6418(5) C(9)d .3081(3) .5346(2) .5432(5) C(10)d .2231(3) .5662(2) .4793(5) O(11)d .4747(3) .6153(2) .3912(4) N(12)d .2402(3) .4146(2) .7872(4) C(13)d .1561(4) .3893(3) .8319(5) C(14)d .1222(4) .4348(3) .9413(5) C(15)d .3290(4) .3765(3) .8466(5) C(16)d .3576(4) .3129(3) .7726(5) C(17)d .1363(4) .6449(3) .2906(6) F(18)d .0772(2) .6789(2) .3629(3) F(19)d .1503(2) .6907(2) .1974(3) F(20)d .0883(2) .5936(2) .2278(3) H(C3)a .278(3) .079(2) -.239(4) H(C5)a .064(3) .214(2) -.018(4) H(C6)a .081(4) .288(3) .157(5) H(C8)a .371(4) .259(3) .177(5) H(C13)a .175(4) .420(3) .366(5) H'(C13)a .104(3) .391(2) .243(5) H(C14)a .084(4) .293(3) .395(5) H'(C14)a .063(5) .361(3) .465(6) H''(C14)a .162(6) .316(5) .521(9) H(C15)a .324(3) .365(2) .435(5) H'(C15)a .369(4) .306(3) .361(5) H(C16)a .317(4) .458(3) .271(5) H'(C16)a .421(5) .426(4) .333(7) H''(C16)a .374(4) .404(3) .187(6) H(C3)b .171(5) .169(4) .483(7) H(C5)b .407(4) .049(3) .269(5) H(C6)b .403(4) -.030(2) .103(5) H(C8)b .122(4) -.014(3) .059(5) H(C13)b .325(3) -.176(3) -.107(5) H'(C13)b .393(4) -.134(3) .001(5) H(C14)b .406(4) -.037(3) -.156(5) H'(C14)b .442(4) -.111(3) -.197(6) H''(C14)b .341(4) -.077(3) -.264(6) H(C15)b .114(4) -.070(3) -.134(5) H'(C15)b .176(3) -.125(3) -.192(5) H(C16)b .188(5) -.214(4) -.023(7) H'(C16)b .122(5) -.150(4) .054(8) H''(C16)b .085(5) -.190(4) -.082(7) H(C3)c .225(3) .578(2) .981(4) H(C5)c .440(3) .679(2) .756(4) H(C6)c .423(3) .766(2) .591(4) H(C8)c .146(4) .776(3) .572(5) H(C13)c .333(4) .917(4) .383(6) H'(C13)c .389(4) .866(3) .481(6) H(C14)c .424(5) .766(4) .347(7) H'(C14)c .437(5) .842(4) .280(8) H''(C14)c .337(6) .809(4) .228(8) H(C15)c .187(3) .878(3) .318(5) H'(C15)c .129(5) .823(4) .397(6) H(C16)c .133(4) .920(3) .566(6) H'(C16)c .188(4) .963(3) .483(5) H''(C16)c .088(6) .957(4) .419(8) H(C3)d .315(3) .665(2) .259(5) H(C5)d .091(3) .566(2) .486(4) H(C6)d .091(4) .487(3) .663(5) H(C8)d .371(3) .463(2) .673(4) H(C13)d .175(3) .338(3) .874(5) H'(C13)d .109(4) .391(3) .758(5) H(C14)d .099(3) .485(3) .904(5) H'(C14)d .171(4) .438(3) 1.017(6) H''(C14)d .066(4) .412(3) .971(5) H(C15)d .375(4) .416(3) .858(5) H'(C15)d .327(3) .370(3) .942(5) H(C16)d .364(4) .322(3) .678(6) H'(C16)d .421(4) .286(3) .811(6) H''(C16)d .311(4) .279(3) .747(6)