data_2200115 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o102 _journal_page_last o103 _publ_section_title ; (1S,3S,8R,9S)-3,7,7,10-T\'etram\'ethyl-9-[(1S,3S,8R,9S)-3,7,7-trim\'ethyl-10- m\'ethyl\`enetricyclo[6.4.0.0^1,3^]dodec-9-yloxy]tricyclo[6.4.0.0~1,3~]- dodec-10-ene, produit de r\'earrangement de (1S,3S,8R,9S,10R)-9,10-epoxy-3,7,7,10-t\'etram\'ethyltricyclo[6,4,0,0^1,3^]- dod\'ecane ; loop_ _publ_author_name ' Auhmani, A.' 'Kossareva, E.' ' Eljamili, H. ' 'Reglier, M.' 'Pierrot, M.' ' Benharref, A.' _chemical_formula_moiety 'C32 H50 O' _chemical_formula_sum ' C32 H50 O' _chemical_formula_weight 450.75 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X+ 1/2,-Y,+Z+ 1/2' '+X+ 1/2,-Y+ 1/2,-Z' '-X,+Y+ 1/2,-Z+ 1/2' _cell_length_a 8.7475(2) _cell_length_b 15.5530(10) _cell_length_c 20.3590(10) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 2769.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.081 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_occupancy O17 -.73534(6) -.14529(3) -.40254(3) .0341(3) Uij 1.00 C1 -.81694(10) -.18121(5) -.34712(4) .0341(5) Uij 1.00 C2 -.89274(10) -.11204(6) -.30839(4) .0411(5) Uij 1.00 C3 -.78976(12) -.05270(6) -.27318(5) .0567(6) Uij 1.00 C4 -.67685(11) -.10328(5) -.22942(4) .0459(5) Uij 1.00 C5 -.59038(9) -.16894(5) -.27103(4) .0340(5) Uij 1.00 C6 -.69441(9) -.23089(5) -.30846(4) .0303(4) Uij 1.00 C7 -.75620(13) -.30778(6) -.26621(5) .0510(6) Uij 1.00 C8 -.64418(15) -.33300(7) -.21224(5) .0734(8) Uij 1.00 C9 -.48146(15) -.35818(7) -.22953(6) .0799(8) Uij 1.00 C10 -.39596(11) -.29190(7) -.26973(5) .0664(7) Uij 1.00 C11 -.43368(10) -.19973(6) -.25141(4) .0477(6) Uij 1.00 C12 -.45104(10) -.13566(6) -.30738(5) .0493(6) Uij 1.00 C13 -.36189(12) -.17081(7) -.18793(5) .0737(7) Uij 1.00 C14 -.91127(15) -.29167(8) -.23357(7) .0988(9) Uij 1.00 C15 -.77479(18) -.38501(7) -.31241(6) .1053(10) Uij 1.00 C16 -1.04497(13) -.10479(7) -.30752(6) .0709(7) Uij 1.00 C18 -.82963(10) -.11611(5) -.45675(4) .0381(5) Uij 1.00 C19 -.79671(11) -.17409(5) -.51411(4) .0475(6) Uij 1.00 C20 -.71738(11) -.14999(6) -.56487(4) .0484(6) Uij 1.00 C21 -.65299(12) -.06238(6) -.57469(4) .0505(6) Uij 1.00 C22 -.64922(11) -.01263(5) -.51085(4) .0389(5) Uij 1.00 C23 -.79311(10) -.02068(5) -.47017(4) .0414(5) Uij 1.00 C24 -.93145(12) .03401(7) -.49622(5) .0595(7) Uij 1.00 C25 -.87429(17) .11530(8) -.53165(6) .0836(9) Uij 1.00 C26 -.77153(19) .17864(7) -.49247(7) .1019(10) Uij 1.00 C27 -.62358(17) .13985(6) -.46391(5) .0825(8) Uij 1.00 C28 -.55882(12) .07073(6) -.50791(5) .0569(6) Uij 1.00 C29 -.49825(12) -.01039(6) -.47494(5) .0596(6) Uij 1.00 C30 -.47792(15) .10412(7) -.56977(6) .0857(8) Uij 1.00 C31 -1.02949(14) -.01519(9) -.54698(6) .0943(9) Uij 1.00 C32 -1.03830(17) .05483(9) -.43962(6) .1171(11) Uij 1.00 C33 -.85137(15) -.26657(6) -.50652(5) .0765(8) Uij 1.00 H1 -.89433 -.21920 -.36372 .0541 Uiso 1.00 H6 -.62660 -.25959 -.33836 .0503 Uiso 1.00 H18 -.93523 -.12141 -.44455 .0581 Uiso 1.00 H20 -.69648 -.18978 -.59976 .0684 Uiso 1.00 H23 -.77351 .00361 -.42767 .0614 Uiso 1.00 H3A -.73256 -.02100 -.30528 .0767 Uiso 1.00 H3B -.84835 -.01350 -.24688 .0767 Uiso 1.00 H4A -.73355 -.13178 -.19542 .0660 Uiso 1.00 H4B -.60465 -.06438 -.20992 .0660 Uiso 1.00 H8A -.69344 -.37997 -.19015 .0935 Uiso 1.00 H8B -.64263 -.28365 -.18392 .0935 Uiso 1.00 H9A -.48782 -.41166 -.25292 .0999 Uiso 1.00 H9B -.42882 -.36701 -.18871 .0999 Uiso 1.00 H10A -.42186 -.29830 -.31533 .0864 Uiso 1.00 H10B -.28810 -.30030 -.26410 .0860 Uiso 1.00 H12A -.40904 -.15876 -.34718 .0694 Uiso 1.00 H12B -.39744 -.08396 -.29588 .0694 Uiso 1.00 H13A -.39269 -.11251 -.17974 .0938 Uiso 1.00 H13B -.39379 -.20651 -.15203 .0938 Uiso 1.00 H13C -.25270 -.17330 -.19210 .0940 Uiso 1.00 H14A -.90197 -.24387 -.20397 .1191 Uiso 1.00 H14B -.98547 -.27837 -.26677 .1191 Uiso 1.00 H14C -.94357 -.34167 -.20967 .1191 Uiso 1.00 H15A -.67839 -.39681 -.33311 .1254 Uiso 1.00 H15B -.80759 -.43461 -.28821 .1254 Uiso 1.00 H15C -.84951 -.37141 -.34541 .1254 Uiso 1.00 H16A -1.10617 -.14649 -.33024 .0910 Uiso 1.00 H16B -1.09317 -.05829 -.28442 .0910 Uiso 1.00 H21A -.55079 -.06698 -.59149 .0705 Uiso 1.00 H21B -.71549 -.03178 -.60569 .0705 Uiso 1.00 H25A -.96606 .14441 -.54484 .1037 Uiso 1.00 H25B -.82151 .09465 -.56986 .1037 Uiso 1.00 H26A -.74493 .22504 -.52147 .1219 Uiso 1.00 H26B -.83373 .20024 -.45727 .1219 Uiso 1.00 H27A -.64578 .11415 -.42211 .1026 Uiso 1.00 H27B -.54748 .18375 -.45851 .1026 Uiso 1.00 H29A -.48582 .00051 -.42884 .0797 Uiso 1.00 H29B -.40115 -.02509 -.49384 .0797 Uiso 1.00 H30A -.52952 .15462 -.58537 .1057 Uiso 1.00 H30B -.37382 .11812 -.55948 .1057 Uiso 1.00 H30C -.48002 .06062 -.60317 .1057 Uiso 1.00 H31A -.96728 -.02999 -.58418 .1143 Uiso 1.00 H31B -1.06878 -.06669 -.52718 .1143 Uiso 1.00 H31C -1.11298 .02031 -.56108 .1143 Uiso 1.00 H32A -.98109 .08573 -.40702 .1372 Uiso 1.00 H32B -1.12170 .08971 -.45471 .1372 Uiso 1.00 H32C -1.07749 .00273 -.42082 .1372 Uiso 1.00 H33A -.82507 -.29957 -.54472 .0965 Uiso 1.00 H33B -.80188 -.29067 -.46862 .0965 Uiso 1.00 H33C -.96018 -.26777 -.50032 .0965 Uiso 1.00 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 O17 .0275(3) .0456(3) .0292(3) .0012(3) -.0022(3) .0066(3) C1 .0309(5) .0384(5) .0329(5) -.0077(4) -.0014(4) .0059(4) C2 .0329(6) .0495(6) .0410(5) .0073(5) .0048(4) .0017(5) C3 .0643(8) .0458(5) .0600(7) .0148(5) .0032(6) -.0111(5) C4 .0517(6) .0482(5) .0379(5) -.0028(5) -.0039(5) -.0113(4) C5 .0353(5) .0420(5) .0248(4) -.0018(4) -.0008(4) .0051(4) C6 .0304(5) .0339(4) .0266(4) .0013(4) .0028(4) -.0009(4) C7 .0628(7) .0405(5) .0498(6) -.0070(5) -.0061(5) .0146(5) C8 .0887(9) .0699(7) .0616(7) .0041(7) .0012(6) .0347(6) C9 .0977(10) .0764(8) .0657(8) .0286(7) -.0144(7) .0150(7) C10 .0468(7) .1031(9) .0494(6) .0355(6) .0019(5) .0087(6) C11 .0355(6) .0772(7) .0304(5) .0001(5) -.0031(4) .0026(5) C12 .0292(5) .0744(7) .0443(5) -.0092(5) -.0037(4) .0023(5) C13 .0529(7) .1169(9) .0514(6) .0031(7) -.0221(5) .0014(6) C14 .0816(10) .1050(10) .1099(11) -.0058(8) .0401(8) .0562(8) C15 .1792(15) .0529(7) .0838(9) -.0324(9) -.0219(10) .0061(6) C16 .0592(8) .0759(8) .0776(8) .0120(6) .0143(7) -.0036(6) C18 .0320(5) .0500(5) .0322(5) .0013(4) -.0057(4) .0081(4) C19 .0603(7) .0458(5) .0364(5) -.0076(5) -.0180(5) -.0013(5) C20 .0642(7) .0436(5) .0374(5) -.0019(5) -.0021(5) -.0092(5) C21 .0539(6) .0551(6) .0423(5) .0033(5) .0119(5) .0007(5) C22 .0476(6) .0299(5) .0391(5) .0002(4) -.0047(5) -.0016(4) C23 .0554(7) .0409(5) .0279(5) .0142(5) -.0083(4) -.0019(4) C24 .0591(7) .0740(7) .0454(6) .0346(6) .0024(5) .0179(6) C25 .1130(11) .0746(8) .0633(8) .0553(9) -.0070(8) .0163(7) C26 .1703(14) .0416(6) .0938(10) .0388(8) .0010(10) .0041(7) C27 .1468(13) .0348(6) .0658(7) -.0115(7) -.0225(8) .0008(5) C28 .0722(7) .0454(6) .0532(6) -.0075(6) -.0105(6) .0111(5) C29 .0568(7) .0490(6) .0730(8) -.0081(5) -.0204(6) .0107(6) C30 .0953(10) .0659(8) .0958(9) -.0219(7) .0050(8) .0279(7) C31 .0543(9) .1506(13) .0780(9) .0262(8) -.0079(7) .0356(8) C32 .1277(13) .1332(11) .0905(10) .0972(10) .0380(9) .0356(9) C33 .0996(9) .0641(7) .0658(7) -.0394(7) -.0031(7) -.0063(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O17 C1 . . 1.4472(9) ? O17 C18 . . 1.4507(9) ? C1 C2 . . 1.4895(11) ? C1 C6 . . 1.5380(11) ? C2 C3 . . 1.4756(12) ? C2 C16 . . 1.3366(13) ? C3 C4 . . 1.5454(12) ? C4 C5 . . 1.5273(11) ? C5 C6 . . 1.5289(11) ? C5 C11 . . 1.5059(12) ? C5 C12 . . 1.5170(11) ? C6 C7 . . 1.5691(11) ? C7 C8 . . 1.5237(14) ? C7 C14 . . 1.531(2) ? C7 C15 . . 1.5343(14) ? C8 C9 . . 1.518(2) ? C9 C10 . . 1.5139(15) ? C10 C11 . . 1.5175(13) ? C11 C12 . . 1.5214(12) ? C11 C13 . . 1.5055(12) ? C18 C19 . . 1.5033(11) ? C18 C23 . . 1.5426(10) ? C19 C20 . . 1.2999(12) ? C19 C33 . . 1.5237(12) ? C20 C21 . . 1.4878(12) ? C21 C22 . . 1.5130(12) ? C22 C23 . . 1.5119(12) ? C22 C28 . . 1.5198(12) ? C22 C29 . . 1.5100(13) ? C23 C24 . . 1.5714(11) ? C24 C25 . . 1.539(2) ? C24 C31 . . 1.546(2) ? C24 C32 . . 1.5187(14) ? C25 C26 . . 1.554(2) ? C26 C27 . . 1.542(2) ? C27 C28 . . 1.5096(14) ? C28 C29 . . 1.5240(12) ? C28 C30 . . 1.5354(14) ?