#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008546.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_2008546 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1000 _journal_page_last 1003 _publ_section_title ; Intermolecular N-H...O and C-H...O interactions form a two-dimensional network in (2S,4S,5R)-(-)-3,4-dimethyl-5-phenyl-2-(pyrrol-2-yl)-1,3- oxazolidine ; loop_ _publ_author_name 'Gallagher, John F.' 'Fitzsimons, Lavelle M.' _chemical_formula_moiety 'C15 H18 N2 O ' _chemical_formula_sum 'C15 H18 N2 O' _[local]_cod_chemical_formula_sum_orig 'C15 H18 N2 O ' _chemical_formula_weight 242.31 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 5.2624(9) _cell_length_b 8.8737(14) _cell_length_c 14.518(3) _cell_angle_alpha 82.455(15) _cell_angle_beta 85.847(18) _cell_angle_gamma 89.393(12) _cell_volume 670.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 290.0(10) _exptl_crystal_density_diffrn 1.201 _diffrn_ambient_temperature 290.0(10) 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 .6412(5) .5756(3) .65488(17) .0522(7) Uani d . 1 . . O N3A .3682(7) .7469(3) .5847(2) .0523(9) Uani d . 1 . . N N10A .1458(7) .4469(4) .5824(2) .0570(9) Uani d . 1 . . N C2A .5227(9) .6164(4) .5683(3) .0530(11) Uani d . 1 . . C C4A .5348(9) .8346(4) .6349(3) .0540(11) Uani d . 1 . . C C5A .6447(8) .7082(4) .7020(3) .0484(10) Uani d . 1 . . C C6A .3804(8) .4875(4) .5425(3) .0475(10) Uani d . 1 . . C C7A .4463(9) .3882(4) .4811(3) .0576(11) Uani d . 1 . . C C8A .2454(10) .2861(5) .4836(3) .0655(13) Uani d . 1 . . C C9A .0647(10) .3222(5) .5471(3) .0658(13) Uani d . 1 . . C C11A .5091(8) .6786(4) .7970(3) .0448(9) Uani d . 1 . . C C12A .2930(8) .5879(4) .8146(3) .0495(10) Uani d . 1 . . C C13A .1648(9) .5677(5) .9012(3) .0578(11) Uani d . 1 . . C C14A .2435(9) .6394(5) .9716(3) .0603(12) Uani d . 1 . . C C15A .4592(9) .7287(5) .9562(3) .0591(12) Uani d . 1 . . C C16A .5863(8) .7502(4) .8696(3) .0535(11) Uani d . 1 . . C C31A .2845(10) .8312(5) .4989(3) .0701(13) Uani d . 1 . . C C41A .4010(11) .9621(5) .6778(3) .0750(15) Uani d . 1 . . C O1B .5795(5) -.0343(3) .13135(18) .0529(7) Uani d . 1 . . O N3B .8364(7) .1055(4) .2055(2) .0540(9) Uani d . 1 . . N N10B 1.0854(7) -.1897(4) .2015(2) .0541(9) Uani d . 1 . . N C2B .6960(8) -.0348(4) .2187(3) .0519(11) Uani d . 1 . . C C4B .6647(9) .2154(5) .1571(3) .0574(12) Uani d . 1 . . C C5B .5636(8) .1201(4) .0865(3) .0493(10) Uani d . 1 . . C C6B .8475(8) -.1707(4) .2419(3) .0462(10) Uani d . 1 . . C C7B .8007(9) -.2971(5) .3059(3) .0555(11) Uani d . 1 . . C C8B 1.0100(10) -.3907(5) .3024(3) .0612(12) Uani d . 1 . . C C9B 1.1823(9) -.3246(5) .2378(3) .0597(12) Uani d . 1 . . C C11B .7050(8) .1355(4) -.0081(3) .0460(10) Uani d . 1 . . C C12B .9182(8) .0534(5) -.0270(3) .0497(10) Uani d . 1 . . C C13B 1.0499(9) .0726(5) -.1126(3) .0600(12) Uani d . 1 . . C C14B .9645(10) .1795(5) -.1826(3) .0639(13) Uani d . 1 . . C C15B .7521(10) .2610(5) -.1658(3) .0621(12) Uani d . 1 . . C C16B .6230(8) .2407(4) -.0790(3) .0557(11) Uani d . 1 . . C C31B .9123(12) .1487(6) .2939(3) .0805(15) Uani d . 1 . . C C41B .7955(12) .3635(5) .1160(3) .0787(15) Uani d . 1 . . C H10A .0614 .4926 .6235 .068 Uiso calc R 1 . . H H2A .6554 .6477 .5188 .064 Uiso calc R 1 . . H H4A .6732 .8781 .5910 .065 Uiso calc R 1 . . H H5A .8225 .7330 .7092 .058 Uiso calc R 1 . . H H7A .5980 .3884 .4440 .069 Uiso calc R 1 . . H H8A .2380 .2070 .4477 .079 Uiso calc R 1 . . H H9A -.0885 .2713 .5640 .079 Uiso calc R 1 . . H H12A .2341 .5400 .7670 .059 Uiso calc R 1 . . H H13A .0230 .5045 .9119 .069 Uiso calc R 1 . . H H14A .1526 .6282 1.0295 .072 Uiso calc R 1 . . H H15A .5185 .7744 1.0046 .071 Uiso calc R 1 . . H H16A .7272 .8142 .8594 .064 Uiso calc R 1 . . H H31A .4306 .8644 .4581 .105 Uiso calc R 1 . . H H31B .1867 .9181 .5134 .105 Uiso calc R 1 . . H H31C .1813 .7666 .4688 .105 Uiso calc R 1 . . H H41A .3515 1.0387 .6293 .112 Uiso calc R 1 . . H H41B .5140 1.0056 .7161 .112 Uiso calc R 1 . . H H41C .2522 .9232 .7152 .112 Uiso calc R 1 . . H H10B 1.1624 -.1257 .1593 .065 Uiso calc R 1 . . H H2B .5611 -.0297 .2684 .062 Uiso calc R 1 . . H H4B .5235 .2377 .2011 .069 Uiso calc R 1 . . H H5B .3841 .1458 .0789 .059 Uiso calc R 1 . . H H7B .6532 -.3161 .3448 .067 Uiso calc R 1 . . H H8B 1.0286 -.4841 .3387 .073 Uiso calc R 1 . . H H9B 1.3406 -.3643 .2209 .072 Uiso calc R 1 . . H H12B .9760 -.0179 .0196 .060 Uiso calc R 1 . . H H13B 1.1948 .0150 -.1238 .072 Uiso calc R 1 . . H H14B 1.0535 .1947 -.2407 .077 Uiso calc R 1 . . H H15B .6927 .3309 -.2128 .074 Uiso calc R 1 . . H H16B .4784 .2986 -.0678 .067 Uiso calc R 1 . . H H31D .7632 .1594 .3347 .121 Uiso calc R 1 . . H H31E 1.0025 .2436 .2820 .121 Uiso calc R 1 . . H H31F 1.0209 .0714 .3226 .121 Uiso calc R 1 . . H H41D .8360 .4193 .1653 .118 Uiso calc R 1 . . H H41E .6838 .4231 .0761 .118 Uiso calc R 1 . . H H41F .9494 .3417 .0804 .118 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 .0622(18) .0496(16) .0469(16) .0085(13) -.0065(13) -.0135(13) N3A .069(2) .0427(19) .0451(19) .0038(17) -.0054(17) -.0051(15) N10A .057(2) .057(2) .057(2) .0035(18) -.0062(19) -.0079(17) C2A .069(3) .048(2) .043(2) .007(2) -.002(2) -.0086(18) C4A .066(3) .045(2) .049(2) -.011(2) .005(2) -.0039(19) C5A .047(2) .049(2) .050(2) -.0020(19) .0029(19) -.0119(19) C6A .055(3) .042(2) .045(2) .0055(19) -.008(2) -.0065(18) C7A .065(3) .052(3) .056(3) .009(2) -.013(2) -.007(2) C8A .093(4) .046(3) .062(3) .003(3) -.028(3) -.011(2) C9A .070(3) .055(3) .072(3) -.012(2) -.021(3) .004(2) C11A .044(2) .044(2) .047(2) .0016(18) -.0066(18) -.0077(18) C12A .050(3) .054(2) .047(2) .002(2) -.011(2) -.0111(18) C13A .066(3) .055(3) .050(3) -.006(2) -.001(2) -.001(2) C14A .077(3) .056(3) .045(3) .000(2) .003(2) -.003(2) C15A .074(3) .062(3) .043(2) -.002(2) -.006(2) -.017(2) C16A .060(3) .048(2) .054(3) -.007(2) -.010(2) -.012(2) C31A .096(4) .053(3) .060(3) .015(3) -.013(3) .003(2) C41A .128(5) .039(2) .059(3) .012(3) -.009(3) -.009(2) O1B .0590(18) .0498(16) .0488(16) -.0131(13) -.0103(13) .0020(12) N3B .072(2) .0471(19) .0435(19) -.0037(18) -.0088(17) -.0075(15) N10B .052(2) .056(2) .052(2) -.0104(17) -.0021(18) .0015(16) C2B .071(3) .046(2) .038(2) -.011(2) .000(2) -.0023(17) C4B .077(3) .047(2) .048(2) .002(2) .005(2) -.0104(19) C5B .041(2) .050(2) .055(3) -.004(2) -.001(2) -.0001(19) C6B .056(3) .045(2) .037(2) -.0112(19) -.0013(19) -.0033(17) C7B .058(3) .065(3) .042(2) -.012(2) -.009(2) .005(2) C8B .075(3) .050(3) .057(3) -.004(2) -.019(3) .003(2) C9B .056(3) .060(3) .066(3) .004(2) -.013(2) -.014(2) C11B .053(3) .041(2) .045(2) -.009(2) -.0089(19) -.0078(18) C12B .052(3) .054(2) .042(2) .003(2) -.0056(19) -.0035(18) C13B .069(3) .059(3) .053(3) .001(2) -.004(2) -.009(2) C14B .086(4) .060(3) .044(3) -.009(3) -.001(2) -.005(2) C15B .083(3) .049(2) .051(3) .003(2) -.008(2) .0098(19) C16B .063(3) .047(2) .057(3) .008(2) -.011(2) .000(2) C31B .117(4) .070(3) .061(3) -.010(3) -.021(3) -.024(2) C41B .125(5) .039(2) .074(3) -.006(3) -.011(3) -.011(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 C2A . 1.446(5) no O1A C5A . 1.437(4) no N3A C2A . 1.443(5) no N3A C4A . 1.469(5) no N3A C31A . 1.461(5) no N10A C6A . 1.356(5) no N10A C9A . 1.363(6) no C2A C6A . 1.477(6) no C4A C41A . 1.506(6) no C4A C5A . 1.524(6) no C5A C11A . 1.499(5) no C6A C7A . 1.359(5) no C7A C8A . 1.395(6) no C8A C9A . 1.342(7) no C11A C12A . 1.389(5) no C11A C16A . 1.388(5) no C12A C13A . 1.374(5) no C13A C14A . 1.364(6) no C14A C15A . 1.379(6) no C15A C16A . 1.372(6) no O1B C2B . 1.448(5) no O1B C5B . 1.442(4) no N3B C2B . 1.438(5) no N3B C4B . 1.468(6) no N3B C31B . 1.469(6) no N10B C6B . 1.363(5) no N10B C9B . 1.353(5) no C2B C6B . 1.454(6) no C4B C41B . 1.521(6) no C4B C5B . 1.539(6) no C5B C11B . 1.504(6) no C6B C7B . 1.371(5) no C7B C8B . 1.375(6) no C8B C9B . 1.338(6) no C11B C12B . 1.362(5) no C11B C16B . 1.386(5) no C12B C13B . 1.370(6) no C13B C14B . 1.392(6) no C14B C15B . 1.350(6) no C15B C16B . 1.379(6) no _cod_database_code 2008546