#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007303.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_2007303 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 824 _journal_page_last 825 _publ_section_title ; 5'-[2-(N-tert-Butylethanalnitrone)]-1,3,3-trimethyl -spiro[indoline-2,3'-naphtho[2,1-b][1,4]oxazine] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name "Luccioni-Houz\'e, Barbara" 'Giusti, Gerard' "P\`epe, G\'erard" _chemical_formula_moiety 'C27 H29 N3 O2' _chemical_formula_sum 'C27 H29 N3 O2' _chemical_formula_weight 427.53 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 8.5800(10) _cell_length_b 13.901(2) _cell_length_c 19.977(3) _cell_angle_alpha 90 _cell_angle_beta 98.57(2) _cell_angle_gamma 90 _cell_volume 2356.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.205 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .036 _refine_ls_wR_factor_obs .065 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 -.1152(2) .4124(2) .43312(11) .0409(6) Uani d . 1 . C C2 -.1903(2) .4201(2) .49165(12) .0493(6) Uani d D 1 . C C3 -.2879(2) .5005(2) .4965(2) .0587(8) Uani d D 1 . C C4 -.3083(2) .5709(2) .44689(15) .0586(7) Uani d D 1 . C C5 -.2368(2) .5650(2) .39080(13) .0492(6) Uani d D 1 . C C6 -.1411(2) .4830(2) .38257(11) .0388(5) Uani d . 1 . C C7 -.0653(2) .4727(2) .32262(11) .0395(6) Uani d . 1 . C C8 .0252(2) .3931(2) .31827(11) .0367(5) Uani d . 1 . C C9 .0608(2) .3249(2) .36991(11) .0390(5) Uani d . 1 . C C10 -.0132(2) .3336(2) .42771(12) .0431(6) Uani d D 1 . C C11 .1887(2) .2580(2) .36269(12) .0376(5) Uani d D 1 . C N12 .2557(2) .20047(13) .40862(10) .0430(5) Uani d . 1 . N O13 .2101(2) .18476(14) .46564(8) .0654(5) Uani d . 1 . O C14 .4098(2) .1477(2) .40018(12) .0460(6) Uani d . 1 . C C15 .4485(3) .1602(2) .32924(14) .0590(7) Uani d D 1 . C C16 .5353(3) .1930(3) .4545(2) .0833(11) Uani d D 1 . C C17 .3848(3) .0456(2) .4160(2) .0695(8) Uani d D 1 . C O18 .08515(13) .37693(10) .25964(7) .0415(4) Uani d . 1 . O C19 .1159(2) .4590(2) .21862(11) .0385(5) Uani d . 1 . C C20 -.0089(2) .5332(2) .22224(12) .0452(6) Uani d D 1 . C N21 -.0893(2) .54141(15) .27286(10) .0511(5) Uani d . 1 . N N22 .2742(2) .49573(14) .24297(10) .0469(5) Uani d . 1 . N C23 .3751(2) .4307(2) .21629(11) .0407(6) Uani d . 1 . C C24 .3013(2) .3842(2) .16233(11) .0385(5) Uani d . 1 . C C25 .1285(2) .4195(2) .14894(11) .0429(6) Uani d . 1 . C C26 .0083(2) .3389(2) .12413(13) .0594(8) Uani d D 1 . C C27 .1171(3) .5009(2) .09444(14) .0583(7) Uani d D 1 . C C28 .3146(3) .5343(2) .3102(2) .0617(8) Uani d D 1 . C C29 .5382(2) .4109(2) .24416(13) .0499(6) Uani d D 1 . C C30 .6117(2) .3445(2) .20806(15) .0590(8) Uani d D 1 . C C31 .5383(2) .2992(2) .15217(14) .0538(7) Uani d D 1 . C C32 .3751(2) .3184(2) .12709(13) .0484(6) Uani d D 1 . C H2 -.170(2) .3585(14) .5223(10) .050 Uiso d D 1 . H H3 -.326(2) .5167(15) .5378(10) .050 Uiso d D 1 . H H4 -.353(2) .6322(14) .4625(10) .050 Uiso d D 1 . H H5 -.241(2) .6207(14) .3555(10) .050 Uiso d D 1 . H H10 .011(2) .2833(14) .4629(10) .050 Uiso d D 1 . H H11 .221(2) .2727(14) .3177(10) .050 Uiso d D 1 . H H151 .362(2) .1501(15) .2923(10) .050 Uiso d D 1 . H H152 .468(2) .2348(14) .3087(10) .050 Uiso d D 1 . H H153 .543(2) .1103(14) .3193(10) .050 Uiso d D 1 . H H161 .547(2) .2590(14) .4375(11) .050 Uiso d D 1 . H H162 .526(2) .2001(16) .5007(10) .050 Uiso d D 1 . H H163 .620(2) .1499(14) .4553(10) .050 Uiso d D 1 . H H171 .344(2) .0416(14) .4671(9) .050 Uiso d D 1 . H H172 .295(2) .0083(14) .3764(10) .050 Uiso d D 1 . H H173 .491(2) .0043(14) .4115(9) .050 Uiso d D 1 . H H20 -.018(2) .5801(14) .1790(10) .050 Uiso d D 1 . H H261 -.003(2) .2771(14) .1642(10) .050 Uiso d D 1 . H H262 -.110(2) .3747(14) .1235(9) .050 Uiso d D 1 . H H263 .011(2) .3278(15) .0780(10) .050 Uiso d D 1 . H H271 .008(2) .5365(14) .0747(9) .050 Uiso d D 1 . H H272 .179(2) .5623(14) .1175(10) .050 Uiso d D 1 . H H273 .121(2) .4663(14) .0440(10) .050 Uiso d D 1 . H H281 .227(2) .5824(14) .3243(10) .050 Uiso d D 1 . H H282 .318(2) .4784(15) .3360(11) .050 Uiso d D 1 . H H283 .377(2) .5923(14) .2988(10) .050 Uiso d D 1 . H H29 .591(2) .4539(14) .2888(10) .050 Uiso d D 1 . H H30 .708(2) .3207(14) .2409(9) .050 Uiso d D 1 . H H31 .575(2) .2496(14) .1233(10) .050 Uiso d D 1 . H H32 .363(2) .2774(15) .0875(10) .050 Uiso d 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 C1 .0197(9) .061(2) .0447(14) .0007(9) .0135(9) -.0059(12) C2 .0300(10) .057(2) .064(2) .0008(11) .0169(11) -.0068(13) C3 .0227(10) .073(2) .087(2) -.0020(11) .0288(12) -.027(2) C4 .0353(12) .066(2) .079(2) .0133(12) .0208(12) -.012(2) C5 .0263(10) .052(2) .070(2) .0066(10) .0091(11) -.0094(13) C6 .0146(8) .054(2) .0481(14) -.0006(9) .0063(8) -.0105(12) C7 .0100(8) .0512(15) .056(2) .0019(9) -.0008(8) .0018(12) C8 .0134(8) .0489(14) .0484(14) -.0023(8) .0062(8) -.0059(11) C9 .0133(8) .0451(14) .061(2) .0007(8) .0127(9) .0000(12) C10 .0182(9) .049(2) .063(2) .0016(9) .0098(9) .0047(12) C11 .0295(10) .0311(13) .056(2) -.0004(9) .0183(10) .0050(11) N12 .0237(8) .0481(13) .0585(14) .0042(8) .0108(8) .0093(10) O13 .0467(9) .0949(15) .0585(12) .0259(9) .0203(8) .0257(11) C14 .0187(9) .059(2) .061(2) .0095(10) .0085(9) -.0091(13) C15 .0392(13) .075(2) .063(2) .0197(13) .0099(12) .005(2) C16 .0309(12) .119(3) .096(3) .009(2) -.0021(15) -.046(3) C17 .058(2) .052(2) .102(3) .0245(14) .023(2) .017(2) O18 .0219(6) .0524(10) .0521(10) .0063(6) .0115(6) .0034(8) C19 .0176(9) .0389(13) .059(2) .0005(8) .0040(9) .0057(11) C20 .0289(10) .054(2) .052(2) .0055(10) .0041(10) .0105(12) N21 .0250(8) .071(2) .0589(14) .0114(9) .0115(8) .0090(11) N22 .0185(8) .0556(13) .0667(14) -.0062(8) .0067(8) -.0033(11) C23 .0156(9) .055(2) .0524(15) -.0055(9) .0064(9) .0032(12) C24 .0185(9) .0508(15) .0478(14) -.0027(9) .0108(9) .0025(11) C25 .0147(9) .060(2) .054(2) -.0095(9) .0059(9) -.0042(12) C26 .0216(10) .105(2) .051(2) -.0242(12) .0049(10) -.015(2) C27 .0409(13) .067(2) .067(2) .0168(13) .0067(12) -.001(2) C28 .0359(12) .064(2) .087(2) -.0133(13) .0166(13) -.022(2) C29 .0141(9) .061(2) .071(2) .0029(10) -.0037(10) .0110(14) C30 .0190(10) .068(2) .091(2) .0067(11) .0125(12) .019(2) C31 .0247(11) .058(2) .081(2) .0064(11) .0155(12) .0056(15) C32 .0294(10) .054(2) .064(2) -.0062(11) .0139(11) .0025(13) 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 C1 C6 . 1.402(3) ? C1 C10 . 1.417(3) ? C1 C2 . 1.421(3) ? C2 C3 . 1.409(3) ? C3 C4 . 1.386(4) ? C4 C5 . 1.358(3) ? C5 C6 . 1.429(3) ? C6 C7 . 1.452(3) ? C7 C8 . 1.363(3) ? C7 N21 . 1.371(3) yes C8 O18 . 1.366(2) yes C8 C9 . 1.401(3) ? C9 C10 . 1.404(3) ? C9 C11 . 1.462(3) ? C11 N12 . 1.287(3) yes N12 O13 . 1.277(2) yes N12 C14 . 1.543(2) ? C14 C17 . 1.477(3) ? C14 C15 . 1.513(3) ? C14 C16 . 1.545(3) ? O18 C19 . 1.452(2) yes C19 N22 . 1.464(2) yes C19 C20 . 1.497(3) yes C19 C25 . 1.515(3) yes C20 N21 . 1.311(3) yes N22 C23 . 1.410(2) ? N22 C28 . 1.440(3) ? C23 C24 . 1.333(3) ? C23 C29 . 1.453(2) ? C24 C32 . 1.366(3) ? C24 C25 . 1.547(2) ? C25 C26 . 1.553(3) ? C25 C27 . 1.563(3) ? C29 C30 . 1.381(3) ? C30 C31 . 1.353(3) ? C31 C32 . 1.440(3) ? _cod_database_code 2007303