#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008995.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_2008995 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1666 _journal_page_last 1667 _publ_section_title ; 8-Isopropyl-7,10-dimethoxy-3-phenyl-1-oxa-2,6,9-triazaspiro[4.5]deca- 2,6,9-triene ; loop_ _publ_author_name 'Nieger, Martin' 'Bolte, Michael' _chemical_formula_sum 'C17 H21 N3 O3' _chemical_formula_weight 315.37 _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 10.0870(10) _cell_length_b 12.454(2) _cell_length_c 14.177(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1781.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.176 _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 N1 .2584(4) .4704(3) .3853(2) .0714(10) Uani d . 1 . . N C2 .2499(4) .3740(3) .4086(3) .0615(11) Uani d . 1 . . C C3 .3183(4) .3187(3) .4888(3) .0514(10) Uani d . 1 . . C N4 .4125(3) .3844(2) .5384(2) .0564(9) Uani d . 1 . . N C5 .4196(4) .4823(3) .5157(3) .0619(11) Uani d . 1 . . C C6 .3417(4) .5404(3) .4419(3) .0725(12) Uani d . 1 . . C H6 .4064 .5724 .3987 .087 Uiso calc R 1 . . H O7 .3939(2) .22994(17) .44749(18) .0587(7) Uani d . 1 . . O N8 .3688(3) .1350(2) .4990(2) .0573(9) Uani d . 1 . . N C9 .2771(4) .1515(3) .5583(3) .0538(10) Uani d . 1 . . C C10 .2241(4) .2640(3) .5576(3) .0593(11) Uani d . 1 . . C H10A .2285 .2964 .6197 .071 Uiso calc R 1 . . H H10B .1333 .2663 .5351 .071 Uiso calc R 1 . . H O21 .1704(3) .3034(2) .3631(2) .0820(9) Uani d . 1 . . O C22 .0848(5) .3471(4) .2927(3) .1037(17) Uani d . 1 . . C H22A .0294 .4012 .3204 .156 Uiso calc R 1 . . H H22B .0304 .2910 .2670 .156 Uiso calc R 1 . . H H22C .1371 .3784 .2433 .156 Uiso calc R 1 . . H O51 .5062(3) .5476(2) .5597(2) .0811(9) Uani d . 1 . . O C52 .5912(5) .4995(3) .6295(4) .0932(16) Uani d . 1 . . C H52A .5380 .4662 .6774 .140 Uiso calc R 1 . . H H52B .6459 .5539 .6575 .140 Uiso calc R 1 . . H H52C .6463 .4463 .6000 .140 Uiso calc R 1 . . H C61 .2586(6) .6343(3) .4821(4) .0997(17) Uani d . 1 . . C H61 .3184 .6818 .5170 .120 Uiso calc R 1 . . H C62 .1549(5) .5916(4) .5510(4) .1180(19) Uani d . 1 . . C H62A .0935 .5463 .5179 .177 Uiso calc R 1 . . H H62B .1081 .6507 .5789 .177 Uiso calc R 1 . . H H62C .1981 .5508 .5996 .177 Uiso calc R 1 . . H C63 .1949(8) .6990(4) .4041(5) .183(3) Uani d . 1 . . C H63A .1372 .6536 .3680 .275 Uiso calc R 1 . . H H63B .2625 .7279 .3638 .275 Uiso calc R 1 . . H H63C .1445 .7568 .4311 .275 Uiso calc R 1 . . H C91 .2291(4) .0656(3) .6196(3) .0655(11) Uani d . 1 . . C C92 .2793(5) -.0385(3) .6119(3) .0917(16) Uani d . 1 . . C H92 .3434 -.0539 .5668 .110 Uiso calc R 1 . . H C93 .2347(7) -.1179(4) .6702(5) .115(2) Uani d . 1 . . C H93 .2684 -.1871 .6643 .138 Uiso calc R 1 . . H C94 .1414(8) -.0965(5) .7368(5) .122(3) Uani d . 1 . . C H94 .1124 -.1511 .7765 .146 Uiso calc R 1 . . H C95 .0898(7) .0045(6) .7461(4) .118(2) Uani d . 1 . . C H95 .0265 .0192 .7920 .141 Uiso calc R 1 . . H C96 .1343(5) .0857(4) .6851(4) .0869(14) Uani d . 1 . . C H96 .0983 .1543 .6897 .104 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 N1 .070(2) .071(2) .073(2) .012(2) -.004(2) .0065(19) C2 .056(3) .063(2) .066(3) .005(2) -.004(2) -.003(2) C3 .042(2) .0488(19) .064(3) .0077(19) .003(2) -.005(2) N4 .0511(19) .0504(17) .068(2) -.0044(16) -.0044(19) -.0074(17) C5 .053(3) .057(2) .076(3) -.005(2) .015(3) -.007(2) C6 .075(3) .060(2) .082(3) -.003(3) .015(3) .014(3) O7 .0474(15) .0560(14) .0725(18) .0043(13) .0053(16) -.0020(14) N8 .053(2) .0536(18) .066(2) .0032(18) -.005(2) .0003(18) C9 .045(2) .051(2) .066(3) -.004(2) -.015(2) .001(2) C10 .050(2) .060(2) .068(3) .0036(19) .002(2) .002(2) O21 .0648(19) .089(2) .093(2) .0081(18) -.0250(19) -.0095(19) C22 .085(3) .148(4) .078(3) .026(4) -.032(3) -.004(3) O51 .0743(19) .0644(17) .105(2) -.0109(17) .004(2) -.0183(19) C52 .070(3) .093(3) .117(4) .004(3) -.015(4) -.032(3) C61 .106(4) .055(2) .138(5) .017(3) -.002(4) -.005(3) C62 .090(4) .119(4) .145(5) .019(4) .019(4) -.027(4) C63 .225(8) .093(4) .232(7) .068(5) -.014(7) .051(5) C91 .065(3) .070(3) .062(3) -.010(3) -.013(3) .010(2) C92 .117(4) .063(3) .095(3) -.001(3) -.018(4) .012(3) C93 .156(6) .075(3) .113(5) -.022(4) -.026(5) .036(4) C94 .162(7) .115(5) .090(4) -.049(5) -.036(5) .042(4) C95 .120(5) .142(5) .090(4) -.036(5) .003(4) .015(4) C96 .094(4) .085(3) .081(3) -.019(3) -.003(3) .020(3) 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 N1 C2 . 1.249(5) y N1 C6 . 1.453(5) y C2 O21 . 1.353(4) y C2 C3 . 1.498(5) y C3 N4 . 1.436(4) y C3 O7 . 1.465(4) y C3 C10 . 1.523(4) y N4 C5 . 1.263(4) y C5 O51 . 1.346(4) y C5 C6 . 1.496(5) y C6 C61 . 1.547(5) ? O7 N8 . 1.412(3) y N8 C9 . 1.267(4) y C9 C91 . 1.462(5) ? C9 C10 . 1.500(4) y O21 C22 . 1.427(5) ? O51 C52 . 1.440(5) ? C61 C63 . 1.512(7) ? C61 C62 . 1.527(6) ? C91 C96 . 1.357(5) ? C91 C92 . 1.396(5) ? C92 C93 . 1.364(6) ? C93 C94 . 1.360(8) ? C94 C95 . 1.368(7) ? C95 C96 . 1.404(6) ? _cod_database_code 2008995