#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008484.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_2008484 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 768 _journal_page_last 770 _publ_section_title ; 2,2-Bis(2-methoxyphenyl)-4-methyl-8,9-epoxy-7,8,9,10-tetrahydro- 2H-benzo[h]chromene ; loop_ _publ_author_name 'Chinnakali, Kandasamy' 'Fun, Hoong-Kun' 'Sriraghavan, Kamaraj' 'Ramakrishnan, Vayalakkavoor T.' _chemical_formula_moiety 'C28 H26 O4' _chemical_formula_sum 'C28 H26 O4' _chemical_formula_weight 426.49 _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 8.44810(10) _cell_length_b 16.46520(10) _cell_length_c 16.8140(2) _cell_angle_alpha 104.3300(10) _cell_angle_beta 97.8860(10) _cell_angle_gamma 92.9430(10) _cell_volume 2235.72(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.267 _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 O1A .08602(16) .02466(7) .27784(7) .0560(4) Uani d . 1 . . O O2A .16746(18) .30432(9) .45740(9) .0702(4) Uani d . 1 . . O O3A .31646(18) -.06913(10) .34115(8) .0752(4) Uani d . 1 . . O O4A -.0350(2) -.23435(8) .17251(9) .0768(5) Uani d . 1 . . O C1A .0482(2) -.06058(10) .22601(10) .0464(5) Uani d . 1 . . C C2A -.0773(2) -.06296(11) .15239(11) .0509(5) Uani d . 1 . . C H2AA -.1302 -.1149 .1233 .061 Uiso calc R 1 . . H C3A -.1175(2) .00384(11) .12622(10) .0478(5) Uani d . 1 . . C C4A -.0383(2) .08654(11) .17132(10) .0435(4) Uani d . 1 . . C C5A -.0624(2) .16112(11) .14792(11) .0546(5) Uani d . 1 . . C H5AA -.1298 .1595 .0988 .066 Uiso calc R 1 . . H C6A .0115(3) .23651(12) .19602(12) .0575(5) Uani d . 1 . . C H6AA -.0067 .2852 .1789 .069 Uiso calc R 1 . . H C7A .1133(2) .24211(10) .26989(11) .0462(4) Uani d . 1 . . C C8A .1397(2) .16925(10) .29605(10) .0411(4) Uani d . 1 . . C C9A .0633(2) .09327(10) .24587(10) .0420(4) Uani d . 1 . . C C10A .1950(3) .32674(11) .31888(12) .0592(5) Uani d . 1 . . C H10A .2769 .3428 .2891 .071 Uiso calc R 1 . . H H10B .1165 .3679 .3213 .071 Uiso calc R 1 . . H C11A .2707(3) .33065(12) .40507(13) .0615(6) Uani d . 1 . . C H11A .3483 .3792 .4321 .074 Uiso calc R 1 . . H C12A .2962(2) .25443(12) .43246(12) .0557(5) Uani d . 1 . . C H12A .3890 .2579 .4755 .067 Uiso calc R 1 . . H C13A .2465(2) .16998(11) .37532(11) .0517(5) Uani d . 1 . . C H13A .1913 .1362 .4046 .062 Uiso calc R 1 . . H H13B .3423 .1432 .3614 .062 Uiso calc R 1 . . H C14A -.2428(3) -.00407(13) .05127(12) .0683(6) Uani d . 1 . . C H14A -.3179 .0372 .0643 .102 Uiso calc R 1 . . H H14B -.2983 -.0594 .0357 .102 Uiso calc R 1 . . H H14C -.1921 .0049 .0060 .102 Uiso calc R 1 . . H C15A .2064(2) -.09246(11) .20035(11) .0484(5) Uani d . 1 . . C C16A .2263(3) -.11735(13) .11774(13) .0638(6) Uani d . 1 . . C H16A .1413 -.1153 .0770 .077 Uiso calc R 1 . . H C17A .3688(3) -.14533(15) .09367(15) .0786(7) Uani d . 1 . . C H17A .3789 -.1618 .0377 .094 Uiso calc R 1 . . H C18A .4940(3) -.14840(14) .15308(16) .0748(7) Uani d . 1 . . C H18A .5898 -.1672 .1373 .090 Uiso calc R 1 . . H C19A .4804(3) -.12399(13) .23596(14) .0632(6) Uani d . 1 . . C H19A .5665 -.1263 .2760 .076 Uiso calc R 1 . . H C20A .3373(2) -.09583(12) .25981(12) .0548(5) Uani d . 1 . . C C21A .4251(3) -.08640(18) .40315(15) .1019(9) Uani d . 1 . . C H21A .3853 -.0706 .4551 .153 Uiso calc R 1 . . H H21B .5263 -.0551 .4075 .153 Uiso calc R 1 . . H H21C .4390 -.1455 .3897 .153 Uiso calc R 1 . . H C22A -.0211(2) -.11074(11) .28138(11) .0475(5) Uani d . 1 . . C C23A -.0510(2) -.07259(14) .36037(12) .0596(5) Uani d . 1 . . C H23A -.0279 -.0147 .3811 .072 Uiso calc R 1 . . H C24A -.1145(3) -.11843(18) .40921(14) .0774(7) Uani d . 1 . . C H24A -.1332 -.0914 .4621 .093 Uiso calc R 1 . . H C25A -.1495(3) -.2037(2) .37936(17) .0849(8) Uani d . 1 . . C H25A -.1916 -.2345 .4122 .102 Uiso calc R 1 . . H C26A -.1230(3) -.24332(15) .30157(15) .0740(7) Uani d . 1 . . C H26A -.1477 -.3011 .2814 .089 Uiso calc R 1 . . H C27A -.0591(2) -.19768(12) .25235(12) .0548(5) Uani d . 1 . . C C28A .0000(4) -.31835(16) .15260(18) .1176(11) Uani d . 1 . . C H28A .0467 -.3302 .1025 .176 Uiso calc R 1 . . H H28B -.0969 -.3544 .1446 .176 Uiso calc R 1 . . H H28C .0744 -.3282 .1971 .176 Uiso calc R 1 . . H O1B .61118(16) .37418(7) .27715(7) .0530(4) Uani d . 1 . . O O2B .66050(18) .20187(9) .47007(9) .0685(4) Uani d . 1 . . O O3B .86019(17) .50634(10) .33172(9) .0736(4) Uani d . 1 . . O O4B .5410(2) .56200(9) .14980(9) .0750(5) Uani d . 1 . . O C1B .5906(2) .42571(11) .21832(11) .0462(4) Uani d . 1 . . C C2B .4627(2) .38380(11) .14555(11) .0492(5) Uani d . 1 . . C H2BA .4156 .4171 .1132 .059 Uiso calc R 1 . . H C3B .4135(2) .30254(12) .12498(10) .0475(5) Uani d . 1 . . C C4B .4845(2) .24910(11) .17534(11) .0455(4) Uani d . 1 . . C C5B .4534(3) .16189(12) .15695(12) .0621(6) Uani d . 1 . . C H5BA .3859 .1338 .1084 .074 Uiso calc R 1 . . H C6B .5213(3) .11695(12) .20965(13) .0650(6) Uani d . 1 . . C H6BA .4997 .0588 .1957 .078 Uiso calc R 1 . . H C7B .6210(2) .15644(11) .28287(12) .0497(5) Uani d . 1 . . C C8B .6533(2) .24375(11) .30482(11) .0428(4) Uani d . 1 . . C C9B .5844(2) .28817(10) .24997(10) .0416(4) Uani d . 1 . . C C10B .6956(3) .10316(13) .33676(13) .0665(6) Uani d . 1 . . C H10C .6144 .0606 .3395 .080 Uiso calc R 1 . . H H10D .7793 .0743 .3102 .080 Uiso calc R 1 . . H C11B .7658(3) .15031(14) .42306(14) .0638(6) Uani d . 1 . . C H11B .8380 .1202 .4540 .077 Uiso calc R 1 . . H C12B .7967(2) .24084(13) .44556(13) .0600(5) Uani d . 1 . . C H12B .8871 .2644 .4899 .072 Uiso calc R 1 . . H C13B .7586(2) .29098(12) .38378(11) .0549(5) Uani d . 1 . . C H13C .8584 .3115 .3700 .066 Uiso calc R 1 . . H H13D .7062 .3396 .4094 .066 Uiso calc R 1 . . H C14B .2876(2) .26402(14) .05030(12) .0651(6) Uani d . 1 . . C H14D .2044 .2326 .0665 .098 Uiso calc R 1 . . H H14E .3359 .2271 .0085 .098 Uiso calc R 1 . . H H14F .2426 .3078 .0284 .098 Uiso calc R 1 . . H C15B .7553(2) .44083(11) .19273(11) .0473(5) Uani d . 1 . . C C16B .7794(3) .41371(14) .11167(13) .0675(6) Uani d . 1 . . C H16B .6946 .3847 .0718 .081 Uiso calc R 1 . . H C17B .9268(3) .42822(17) .08737(15) .0841(7) Uani d . 1 . . C H17B .9395 .4100 .0319 .101 Uiso calc R 1 . . H C18B 1.0521(3) .46926(15) .14542(17) .0776(7) Uani d . 1 . . C H18B 1.1506 .4796 .1293 .093 Uiso calc R 1 . . H C19B 1.0348(3) .49535(13) .22704(15) .0627(6) Uani d . 1 . . C H19B 1.1221 .5220 .2665 .075 Uiso calc R 1 . . H C20B .8870(2) .48222(11) .25127(12) .0529(5) Uani d . 1 . . C C21B .9825(3) .55421(15) .39338(14) .0852(7) Uani d . 1 . . C H21D .9431 .5696 .4455 .128 Uiso calc R 1 . . H H21E 1.0155 .6042 .3781 .128 Uiso calc R 1 . . H H21F 1.0725 .5215 .3986 .128 Uiso calc R 1 . . H C22B .5298(2) .50791(11) .26611(11) .0458(4) Uani d . 1 . . C C23B .4952(2) .51833(13) .34599(12) .0561(5) Uani d . 1 . . C H23B .5127 .4755 .3725 .067 Uiso calc R 1 . . H C24B .4350(3) .59128(15) .38744(14) .0713(6) Uani d . 1 . . C H24B .4122 .5969 .4410 .086 Uiso calc R 1 . . H C25B .4095(3) .65461(14) .34937(17) .0769(7) Uani d . 1 . . C H25B .3687 .7033 .3770 .092 Uiso calc R 1 . . H C26B .4436(3) .64693(13) .27090(16) .0708(6) Uani d . 1 . . C H26B .4264 .6905 .2454 .085 Uiso calc R 1 . . H C27B .5042(2) .57405(12) .22883(13) .0551(5) Uani d . 1 . . C C28B .5147(4) .62406(18) .10744(17) .1178(11) Uani d . 1 . . C H28D .5562 .6089 .0559 .177 Uiso calc R 1 . . H H28E .5681 .6768 .1408 .177 Uiso calc R 1 . . H H28F .4016 .6293 .0964 .177 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 O1A .0819(10) .0354(7) .0448(7) .0042(6) -.0100(7) .0103(6) O2A .0765(10) .0692(9) .0633(9) .0154(8) .0242(8) .0052(8) O3A .0697(10) .1050(12) .0489(9) .0147(9) -.0014(8) .0205(9) O4A .1221(14) .0396(8) .0686(10) .0021(8) .0229(10) .0103(7) C1A .0621(12) .0347(9) .0396(10) .0025(8) .0009(9) .0083(8) C2A .0661(13) .0416(10) .0409(10) -.0011(9) -.0021(9) .0098(9) C3A .0577(12) .0454(10) .0380(10) .0013(9) -.0005(9) .0111(9) C4A .0495(11) .0417(10) .0410(10) .0043(8) .0055(9) .0147(8) C5A .0674(13) .0516(12) .0463(11) .0068(10) -.0001(10) .0196(10) C6A .0758(14) .0424(11) .0593(13) .0077(10) .0116(11) .0211(10) C7A .0533(11) .0377(10) .0495(11) .0029(8) .0143(9) .0115(9) C8A .0417(10) .0416(10) .0402(10) .0038(8) .0110(8) .0081(8) C9A .0501(11) .0380(9) .0416(10) .0082(8) .0115(9) .0139(8) C10A .0684(13) .0433(11) .0672(14) -.0017(10) .0196(11) .0130(10) C11A .0629(13) .0495(12) .0656(14) -.0091(10) .0138(11) .0032(11) C12A .0448(11) .0581(12) .0572(12) .0006(10) .0042(10) .0043(10) C13A .0520(11) .0496(11) .0499(11) .0020(9) .0033(9) .0093(9) C14A .0867(16) .0589(13) .0512(12) -.0017(11) -.0143(12) .0143(10) C15A .0601(12) .0396(10) .0481(11) .0011(9) .0095(10) .0161(9) C16A .0756(15) .0677(14) .0537(13) .0111(12) .0139(12) .0232(11) C17A .0911(19) .0916(18) .0617(15) .0191(15) .0296(14) .0239(13) C18A .0741(16) .0739(15) .0876(18) .0176(13) .0303(15) .0298(14) C19A .0606(14) .0615(13) .0710(15) .0064(11) .0085(12) .0241(12) C20A .0622(13) .0512(11) .0525(12) -.0017(10) .0084(11) .0178(10) C21A .126(2) .119(2) .0685(16) .0199(19) .0032(17) .0436(17) C22A .0528(11) .0469(11) .0453(11) .0090(9) .0043(9) .0176(9) C23A .0630(13) .0700(14) .0472(12) .0183(11) .0031(10) .0182(11) C24A .0725(16) .119(2) .0528(13) .0195(15) .0138(12) .0406(15) C25A .0742(17) .118(2) .0807(19) -.0008(16) .0121(14) .0621(18) C26A .0785(16) .0697(15) .0821(17) -.0066(12) .0061(14) .0414(14) C27A .0637(13) .0487(11) .0548(12) .0043(10) .0066(11) .0199(10) C28A .168(3) .0677(17) .116(2) .0436(18) .027(2) .0120(17) O1B .0733(9) .0365(7) .0433(7) -.0061(6) -.0054(7) .0093(6) O2B .0741(10) .0748(10) .0694(9) .0163(8) .0284(8) .0310(8) O3B .0587(9) .0890(11) .0578(9) -.0088(8) .0019(8) -.0031(8) O4B .1031(12) .0618(9) .0740(10) .0249(8) .0232(9) .0348(8) C1B .0549(11) .0401(10) .0425(10) .0031(8) .0023(9) .0115(8) C2B .0553(12) .0499(11) .0396(10) .0073(9) .0007(9) .0095(9) C3B .0470(11) .0509(11) .0382(10) .0017(9) .0034(9) .0021(9) C4B .0499(11) .0405(10) .0421(10) .0012(8) .0064(9) .0042(8) C5B .0782(15) .0458(11) .0510(12) -.0074(11) .0040(11) -.0026(10) C6B .0907(17) .0388(11) .0637(14) .0024(11) .0161(13) .0082(10) C7B .0581(12) .0429(10) .0512(11) .0088(9) .0172(10) .0124(9) C8B .0403(10) .0456(10) .0439(10) .0040(8) .0119(8) .0113(8) C9B .0447(10) .0353(9) .0437(10) .0002(8) .0109(8) .0066(8) C10B .0794(15) .0530(12) .0781(16) .0203(11) .0248(13) .0277(12) C11B .0602(13) .0722(14) .0717(15) .0245(11) .0170(12) .0350(12) C12B .0515(12) .0716(14) .0608(13) .0061(11) .0036(10) .0268(11) C13B .0528(12) .0586(12) .0545(12) -.0009(10) .0035(10) .0205(10) C14B .0652(14) .0706(14) .0502(12) -.0019(11) -.0038(11) .0068(11) C15B .0532(12) .0422(10) .0482(11) .0113(9) .0094(10) .0128(9) C16B .0653(14) .0807(15) .0555(13) .0159(12) .0100(12) .0133(12) C17B .0815(18) .112(2) .0627(15) .0233(16) .0277(14) .0165(15) C18B .0637(15) .0874(17) .0934(19) .0210(13) .0316(15) .0314(16) C19B .0527(13) .0551(12) .0819(16) .0093(10) .0118(12) .0189(12) C20B .0558(12) .0460(11) .0570(13) .0085(9) .0089(11) .0126(10) C21B .0723(16) .0823(17) .0770(16) .0006(13) -.0062(14) -.0137(14) C22B .0439(10) .0401(10) .0488(11) -.0021(8) .0042(9) .0056(9) C23B .0544(12) .0555(12) .0522(12) -.0064(10) .0063(10) .0055(10) C24B .0643(14) .0741(16) .0600(14) -.0061(12) .0154(12) -.0122(12) C25B .0675(15) .0528(13) .0953(19) .0066(11) .0163(14) -.0116(13) C26B .0667(15) .0461(12) .0951(18) .0088(11) .0099(14) .0105(12) C27B .0549(12) .0473(11) .0623(13) .0053(9) .0087(10) .0124(10) C28B .161(3) .108(2) .112(2) .040(2) .027(2) .072(2) 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 O1A C9A . 1.377(2) yes O1A C1A . 1.450(2) yes O2A C12A . 1.442(2) yes O2A C11A . 1.443(2) yes O3A C20A . 1.368(2) yes O3A C21A . 1.386(2) yes O4A C27A . 1.376(2) yes O4A C28A . 1.397(3) yes C1A C2A . 1.506(2) ? C1A C15A . 1.539(3) ? C1A C22A . 1.540(2) ? C2A C3A . 1.325(2) yes C2A H2AA . .9300 ? C3A C4A . 1.460(2) ? C3A C14A . 1.505(2) ? C4A C9A . 1.395(2) ? C4A C5A . 1.395(2) ? C5A C6A . 1.367(3) ? C5A H5AA . .9300 ? C6A C7A . 1.390(2) ? C6A H6AA . .9300 ? C7A C8A . 1.394(2) ? C7A C10A . 1.508(2) yes C8A C9A . 1.393(2) ? C8A C13A . 1.501(2) yes C10A C11A . 1.486(3) yes C10A H10A . .9700 ? C10A H10B . .9700 ? C11A C12A . 1.456(3) yes C11A H11A . .9800 ? C12A C13A . 1.483(3) yes C12A H12A . .9800 ? C13A H13A . .9700 ? C13A H13B . .9700 ? C14A H14A . .9600 ? C14A H14B . .9600 ? C14A H14C . .9600 ? C15A C16A . 1.384(3) ? C15A C20A . 1.398(3) ? C16A C17A . 1.387(3) ? C16A H16A . .9300 ? C17A C18A . 1.364(3) ? C17A H17A . .9300 ? C18A C19A . 1.374(3) ? C18A H18A . .9300 ? C19A C20A . 1.391(3) ? C19A H19A . .9300 ? C21A H21A . .9600 ? C21A H21B . .9600 ? C21A H21C . .9600 ? C22A C23A . 1.385(3) ? C22A C27A . 1.398(3) ? C23A C24A . 1.385(3) ? C23A H23A . .9300 ? C24A C25A . 1.370(3) ? C24A H24A . .9300 ? C25A C26A . 1.364(3) ? C25A H25A . .9300 ? C26A C27A . 1.389(3) ? C26A H26A . .9300 ? C28A H28A . .9600 ? C28A H28B . .9600 ? C28A H28C . .9600 ? O1B C9B . 1.373(2) yes O1B C1B . 1.453(2) yes O2B C11B . 1.440(2) yes O2B C12B . 1.446(2) yes O3B C20B . 1.366(2) yes O3B C21B . 1.408(2) yes O4B C27B . 1.375(2) yes O4B C28B . 1.393(2) yes C1B C2B . 1.511(2) ? C1B C15B . 1.537(3) ? C1B C22B . 1.545(3) ? C2B C3B . 1.325(2) yes C2B H2BA . .9300 ? C3B C4B . 1.461(2) ? C3B C14B . 1.510(2) ? C4B C5B . 1.395(2) ? C4B C9B . 1.398(2) ? C5B C6B . 1.375(3) ? C5B H5BA . .9300 ? C6B C7B . 1.382(3) ? C6B H6BA . .9300 ? C7B C8B . 1.395(2) ? C7B C10B . 1.510(2) yes C8B C9B . 1.398(2) ? C8B C13B . 1.501(2) yes C10B C11B . 1.490(3) yes C10B H10C . .9700 ? C10B H10D . .9700 ? C11B C12B . 1.445(3) yes C11B H11B . .9800 ? C12B C13B . 1.491(2) yes C12B H12B . .9800 ? C13B H13C . .9700 ? C13B H13D . .9700 ? C14B H14D . .9600 ? C14B H14E . .9600 ? C14B H14F . .9600 ? C15B C16B . 1.372(3) ? C15B C20B . 1.400(2) ? C16B C17B . 1.390(3) ? C16B H16B . .9300 ? C17B C18B . 1.359(3) ? C17B H17B . .9300 ? C18B C19B . 1.363(3) ? C18B H18B . .9300 ? C19B C20B . 1.388(3) ? C19B H19B . .9300 ? C21B H21D . .9600 ? C21B H21E . .9600 ? C21B H21F . .9600 ? C22B C23B . 1.385(3) ? C22B C27B . 1.397(2) ? C23B C24B . 1.390(3) ? C23B H23B . .9300 ? C24B C25B . 1.363(3) ? C24B H24B . .9300 ? C25B C26B . 1.366(3) ? C25B H25B . .9300 ? C26B C27B . 1.394(3) ? C26B H26B . .9300 ? C28B H28D . .9600 ? C28B H28E . .9600 ? C28B H28F . .9600 ? _cod_database_code 2008484