#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011070.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_2011070 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 672 _journal_page_last 673 _publ_section_title ; 1,4,4-Trimethyl-9-phenyl-8-oxa-9-azabicyclo[3.2.2]non-6-en-2-one ; loop_ _publ_author_name 'Russi, Silvia' 'Pardo, Helena' 'Heinzen, Horacio' 'Dias, Eduardo' 'Moyna, Patrick' "Mariezcurrena, Ra\'ul A." 'Suescun, Leopoldo' "Mombr\'u, Alvaro W." _chemical_formula_moiety 'C16 H19 N O2' _chemical_formula_sum 'C16 H19 N O2' _chemical_formula_weight 257.32 _chemical_melting_point '329-331 K' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.417(3) _cell_length_b 8.263(2) _cell_length_c 16.5049(12) _cell_angle_alpha 90.00 _cell_angle_beta 92.746(11) _cell_angle_gamma 90.00 _cell_volume 1419.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.205 _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 O8 .26910(10) .14764(15) .17573(6) .0477(3) Uani d . 1 . . O N9 .14840(12) .22317(17) .15069(8) .0420(3) Uani d . 1 . . N C5 .14606(15) .2695(2) .06363(10) .0427(4) Uani d . 1 . . C H5 .0550(19) .308(3) .0517(13) .0768(15) Uiso d . 1 . . H C1' .04377(14) .1178(2) .16876(9) .0412(4) Uani d . 1 . . C C6 .17444(16) .1237(2) .01383(10) .0470(4) Uani d . 1 . . C H6 .116(2) .092(3) -.0327(13) .0768(15) Uiso d . 1 . . H C6' .05857(18) -.0423(2) .19187(11) .0516(4) Uani d . 1 . . C H6' .139(2) -.091(3) .1937(13) .0768(15) Uiso d . 1 . . H C3 .36929(17) .3970(2) .09007(13) .0526(5) Uani d . 1 . . C H3A .426(2) .478(3) .0650(13) .0768(15) Uiso d . 1 . . H H3B .363(2) .421(3) .1489(14) .0768(15) Uiso d . 1 . . H C2' -.07857(17) .1854(2) .16498(12) .0537(5) Uani d . 1 . . C H2' -.0897(19) .296(3) .1513(13) .0768(15) Uiso d . 1 . . H C4 .23284(16) .4181(2) .05003(11) .0486(4) Uani d . 1 . . C C2 .42900(16) .2330(2) .08382(11) .0514(4) Uani d . 1 . . C O21 .53526(12) .2135(2) .05849(11) .0804(5) Uani d . 1 . . O C1 .35052(15) .0881(2) .11205(11) .0480(4) Uani d . 1 . . C C7 .27174(17) .0326(2) .03874(11) .0502(4) Uani d . 1 . . C H7 .297(2) -.059(3) .0125(14) .0768(15) Uiso d . 1 . . H C4' -.1701(2) -.0671(3) .20375(12) .0633(6) Uani d . 1 . . C H4' -.249(2) -.126(3) .2149(13) .0768(15) Uiso d . 1 . . H C5' -.0494(2) -.1331(3) .20905(13) .0633(5) Uani d . 1 . . C H5' -.038(2) -.246(3) .2252(14) .0768(15) Uiso d . 1 . . H C3' -.18474(19) .0929(3) .18087(13) .0625(5) Uani d . 1 . . C H3' -.273(2) .146(3) .1785(13) .0768(15) Uiso d . 1 . . H C11 .4341(2) -.0420(3) .15148(17) .0682(6) Uani d . 1 . . C H11A .381(2) -.131(3) .1656(13) .0768(15) Uiso d . 1 . . H H11B .482(2) .001(3) .2009(14) .0768(15) Uiso d . 1 . . H H11C .503(2) -.077(3) .1149(13) .0768(15) Uiso d . 1 . . H C41 .1732(2) .5678(3) .08779(18) .0715(6) Uani d . 1 . . C H41A .159(2) .552(3) .1470(15) .0768(15) Uiso d . 1 . . H H41B .232(2) .662(3) .0817(13) .0768(15) Uiso d . 1 . . H H41C .088(2) .589(3) .0615(13) .0768(15) Uiso d . 1 . . H C42 .2427(2) .4429(3) -.04122(14) .0689(6) Uani d . 1 . . C H42A .154(2) .452(3) -.0690(14) .0768(15) Uiso d . 1 . . H H42B .281(2) .545(3) -.0495(13) .0768(15) Uiso d . 1 . . H H42C .296(2) .349(3) -.0651(14) .0768(15) Uiso d . 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 O8 .0402(6) .0591(7) .0434(6) .0040(5) -.0035(5) .0027(5) N9 .0381(7) .0443(7) .0437(7) .0021(6) .0023(5) .0016(6) C5 .0391(8) .0448(9) .0440(9) -.0001(7) -.0008(6) .0068(7) C1' .0432(9) .0446(9) .0361(8) -.0013(7) .0045(6) -.0032(7) C6 .0467(9) .0532(10) .0411(9) -.0096(8) .0034(7) -.0002(8) C6' .0523(10) .0535(11) .0491(10) .0020(9) .0022(8) .0094(8) C3 .0448(10) .0465(10) .0661(12) -.0069(8) -.0001(8) .0016(9) C2' .0481(10) .0511(11) .0631(11) .0037(9) .0136(8) -.0010(9) C4 .0440(9) .0433(9) .0583(11) -.0030(7) .0010(7) .0080(8) C2 .0391(9) .0576(11) .0572(11) -.0006(8) -.0011(7) -.0040(9) O21 .0453(8) .0803(10) .1174(13) -.0002(7) .0243(8) -.0069(9) C1 .0390(8) .0460(9) .0592(10) .0051(7) .0041(7) -.0012(8) C7 .0544(10) .0438(9) .0529(10) -.0030(8) .0095(8) -.0090(8) C4' .0604(12) .0739(15) .0565(11) -.0176(11) .0115(9) .0068(10) C5' .0714(13) .0566(12) .0619(12) -.0112(10) .0032(10) .0174(10) C3' .0486(10) .0744(14) .0657(12) -.0007(10) .0139(9) -.0042(11) C11 .0535(12) .0578(13) .0923(16) .0126(10) -.0077(11) .0071(12) C41 .0610(13) .0437(12) .110(2) .0040(10) .0060(13) .0071(12) C42 .0644(13) .0709(15) .0711(14) -.0150(11) -.0021(10) .0257(12) 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 O8 N9 . 1.4461(17) y O8 C1 . 1.4669(19) y N9 C1' . 1.437(2) ? N9 C5 . 1.486(2) y C5 C6 . 1.496(2) y C5 C4 . 1.547(2) y C1' C6' . 1.383(2) ? C1' C2' . 1.390(2) ? C6 C7 . 1.313(3) y C6' C5' . 1.392(3) ? C3 C2 . 1.497(3) y C3 C4 . 1.548(2) y C2' C3' . 1.380(3) ? C4 C42 . 1.528(3) ? C4 C41 . 1.531(3) ? C2 O21 . 1.213(2) ? C2 C1 . 1.535(3) y C1 C7 . 1.501(3) y C1 C11 . 1.511(3) ? C4' C5' . 1.370(3) ? C4' C3' . 1.381(3) ?