#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200141.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_2200141 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o120 _journal_page_last o121 _publ_section_title ; 2-Phenyl-4-(p-toluidinomethylene)-5-oxazolone ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Vasuki, G.' 'Parthasarathi, V.' 'Ramamurthi, K.' 'Singh, R. M' 'Srivastava, Ambika' _chemical_formula_moiety 'C17 H14 N2 O2' _chemical_formula_sum 'C17 H14 N2 O2' _chemical_formula_weight 278.30 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 19.457(2) _cell_length_b 6.4420(10) _cell_length_c 24.6190(10) _cell_angle_alpha 90.00 _cell_angle_beta 110.95(8) _cell_angle_gamma 90.00 _cell_volume 2882.1(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.283 _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 O1 .43879(6) .27315(18) .38929(5) .0533(3) Uani d . 1 . . O N3 .47554(7) .6043(2) .40946(6) .0472(3) Uani d . 1 . . N N7 .61569(8) .7326(2) .49721(6) .0498(4) Uani d . 1 . . N O5 .53821(9) .0981(2) .44839(8) .0928(6) Uani d . 1 . . O C2 .42435(9) .4823(3) .37932(7) .0426(4) Uani d . 1 . . C C4 .53157(9) .4731(3) .44386(7) .0463(4) Uani d . 1 . . C C5 .50944(10) .2635(3) .43137(9) .0555(4) Uani d . 1 . . C C6 .59694(9) .5355(3) .48394(7) .0473(4) Uani d . 1 . . C C8 .68379(9) .8018(3) .53787(7) .0470(4) Uani d . 1 . . C C9 .68608(10) .9963(3) .56300(8) .0544(4) Uani d . 1 . . C C10 .75212(11) 1.0679(3) .60274(8) .0615(5) Uani d . 1 . . C C11 .81564(11) .9500(4) .61962(8) .0654(6) Uani d . 1 . . C C12 .81179(10) .7566(4) .59401(9) .0678(6) Uani d . 1 . . C C13 .74677(10) .6835(3) .55276(8) .0568(5) Uani d . 1 . . C C14 .88665(13) 1.0293(5) .66413(11) .1000(9) Uani d . 1 . . C H14A .8787 1.1648 .6770 .150 Uiso calc R 1 . . H H14B .9237 1.0371 .6469 .150 Uiso calc R 1 . . H H14C .9026 .9363 .6967 .150 Uiso calc R 1 . . H C15 .35400(9) .5370(3) .33492(7) .0431(4) Uani d . 1 . . C C16 .29725(10) .3927(3) .31555(7) .0528(4) Uani d . 1 . . C C17 .23185(10) .4470(3) .27260(8) .0631(5) Uani d . 1 . . C C18 .22251(10) .6428(4) .24812(8) .0626(5) Uani d . 1 . . C C19 .27832(11) .7864(3) .26766(8) .0609(5) Uani d . 1 . . C C20 .34405(10) .7358(3) .31125(8) .0522(4) Uani d . 1 . . C H6 .6355 .4279 .5070 .051 Uiso d . 1 . . H H7 .5814 .8343 .4755 .052 Uiso d . 1 . . H H9 .6374 1.0882 .5532 .059 Uiso d . 1 . . H H10 .7482 1.2030 .6221 .065 Uiso d . 1 . . H H12 .8530 .6650 .6030 .074 Uiso d . 1 . . H H13 .7467 .5579 .5328 .061 Uiso d . 1 . . H H16 .3034 .2459 .3329 .059 Uiso d . 1 . . H H17 .1936 .3480 .2574 .066 Uiso d . 1 . . H H18 .1781 .6799 .2179 .068 Uiso d . 1 . . H H19 .2718 .9312 .2490 .066 Uiso d . 1 . . H H20 .3852 .8373 .3265 .055 Uiso d . 1 . . H O1A .57198(6) .49562(18) .14322(5) .0500(3) Uani d . 1 . . O N3A .60747(7) .1633(2) .14250(6) .0427(3) Uani d . 1 . . N O5A .64575(8) .6621(2) .10399(7) .0711(4) Uani d . 1 . . O N7A .72455(7) .0257(2) .10218(6) .0461(3) Uani d . 1 . . N C2A .56458(8) .2891(2) .15540(7) .0405(3) Uani d . 1 . . C C4A .64991(8) .2894(2) .12023(7) .0416(4) Uani d . 1 . . C C5A .62771(9) .4999(3) .12003(8) .0480(4) Uani d . 1 . . C C6A .70500(9) .2223(3) .10212(7) .0427(4) Uani d . 1 . . C C8A .78082(8) -.0529(3) .08402(7) .0434(4) Uani d . 1 . . C C9A .80931(9) -.2478(3) .10414(8) .0522(4) Uani d . 1 . . C C10A .86373(10) -.3329(3) .08697(9) .0608(5) Uani d . 1 . . C C11A .89198(10) -.2252(4) .05074(8) .0612(5) Uani d . 1 . . C C12A .86336(10) -.0308(4) .03175(8) .0609(5) Uani d . 1 . . C C13A .80754(10) .0554(3) .04723(7) .0507(4) Uani d . 1 . . C C14A .95183(12) -.3198(5) .03262(11) .0915(9) Uani d . 1 . . C H14D .9644 -.4545 .0500 .137 Uiso calc R 1 . . H H14E .9945 -.2321 .0454 .137 Uiso calc R 1 . . H H14F .9344 -.3326 -.0090 .137 Uiso calc R 1 . . H C15A .51220(8) .2426(3) .18397(7) .0427(4) Uani d . 1 . . C C16A .46261(10) .3918(3) .18790(8) .0524(4) Uani d . 1 . . C C17A .41542(11) .3463(4) .21708(9) .0632(5) Uani d . 1 . . C C18A .41809(12) .1549(4) .24253(10) .0688(6) Uani d . 1 . . C C19A .46700(12) .0060(4) .23851(10) .0718(6) Uani d . 1 . . C C20A .51375(10) .0482(3) .20875(9) .0588(5) Uani d . 1 . . C H6A .7332 .3311 .0859 .046 Uiso d . 1 . . H H7A .6982 -.0700 .1141 .048 Uiso d . 1 . . H H9A .7898 -.3257 .1320 .057 Uiso d . 1 . . H H10A .8827 -.4897 .1033 .064 Uiso d . 1 . . H H12A .8796 .0501 .0040 .064 Uiso d . 1 . . H H13A .7865 .1914 .0316 .054 Uiso d . 1 . . H H16A .4625 .5225 .1671 .055 Uiso d . 1 . . H H17A .3792 .4513 .2207 .067 Uiso d . 1 . . H H18A .3895 .1297 .2684 .076 Uiso d . 1 . . H H19A .4711 -.1392 .2592 .079 Uiso d . 1 . . H H20A .5552 -.0599 .2097 .064 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 O1 .0498(7) .0391(7) .0635(7) -.0022(5) .0111(6) .0029(5) N3 .0454(7) .0418(8) .0493(7) .0008(6) .0110(6) .0006(6) N7 .0478(8) .0423(8) .0512(8) .0025(6) .0077(6) .0030(6) O5 .0759(10) .0421(8) .1279(14) .0080(7) -.0030(9) .0145(9) C2 .0454(8) .0388(9) .0453(8) .0000(7) .0184(7) .0021(7) C4 .0448(9) .0413(9) .0501(9) .0027(7) .0136(7) .0026(7) C5 .0495(9) .0448(10) .0650(11) .0030(8) .0119(8) .0069(8) C6 .0471(9) .0437(10) .0485(9) .0021(7) .0140(7) .0041(7) C8 .0466(9) .0515(10) .0419(8) -.0029(7) .0145(7) .0038(7) C9 .0593(10) .0499(10) .0507(9) -.0033(9) .0158(8) .0005(8) C10 .0688(12) .0664(13) .0497(10) -.0152(10) .0215(9) -.0089(9) C11 .0538(11) .0927(16) .0504(10) -.0184(11) .0197(8) -.0088(10) C12 .0463(10) .0906(16) .0669(12) .0029(10) .0209(9) -.0002(11) C13 .0513(10) .0618(12) .0586(10) -.0003(9) .0213(8) -.0047(9) C14 .0663(14) .153(3) .0730(14) -.0285(16) .0158(12) -.0309(17) C15 .0433(8) .0471(9) .0408(8) -.0010(7) .0174(7) .0002(7) C16 .0534(10) .0535(11) .0488(9) -.0080(8) .0149(8) .0028(8) C17 .0530(10) .0726(14) .0547(10) -.0159(10) .0084(8) .0027(10) C18 .0505(10) .0799(14) .0492(10) .0006(10) .0077(8) .0095(10) C19 .0590(11) .0614(12) .0573(10) .0032(9) .0146(9) .0147(9) C20 .0484(9) .0511(10) .0544(10) -.0038(8) .0149(8) .0050(8) O1A .0560(7) .0365(6) .0704(7) .0010(5) .0386(6) -.0010(5) N3A .0426(7) .0401(7) .0496(7) .0020(6) .0215(6) .0020(6) O5A .0869(10) .0373(7) .1162(12) -.0080(7) .0692(9) -.0027(7) N7A .0466(7) .0385(8) .0617(8) .0011(6) .0297(6) .0013(6) C2A .0395(8) .0386(8) .0443(8) -.0003(7) .0162(6) .0006(7) C4A .0414(8) .0377(8) .0495(8) -.0012(7) .0208(7) -.0019(7) C5A .0507(9) .0397(9) .0634(10) -.0034(7) .0323(8) -.0051(8) C6A .0428(8) .0382(9) .0507(9) -.0013(7) .0209(7) -.0030(7) C8A .0381(8) .0436(9) .0495(8) .0025(7) .0170(7) -.0056(7) C9A .0469(9) .0452(10) .0644(11) .0041(8) .0199(8) -.0021(8) C10A .0489(10) .0573(12) .0694(12) .0128(9) .0126(9) -.0103(9) C11A .0427(9) .0818(15) .0548(10) .0127(9) .0121(8) -.0186(10) C12A .0551(10) .0808(14) .0539(10) .0039(10) .0280(9) -.0061(10) C13A .0528(9) .0532(11) .0506(9) .0065(8) .0237(8) .0000(8) C14A .0584(12) .129(2) .0864(16) .0292(14) .0256(11) -.0273(16) C15A .0384(8) .0486(9) .0424(8) -.0008(7) .0161(6) .0007(7) C16A .0543(10) .0563(11) .0530(9) .0098(8) .0269(8) .0094(8) C17A .0606(11) .0735(14) .0685(12) .0131(10) .0389(10) .0090(10) C18A .0704(13) .0771(15) .0763(13) -.0009(11) .0477(11) .0089(11) C19A .0799(14) .0634(13) .0892(15) .0005(11) .0511(13) .0163(11) C20A .0570(10) .0536(11) .0744(12) .0034(9) .0339(9) .0110(9) 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 O1 C2 . 1.380(2) ? O1 C5 . 1.396(2) ? N3 C2 . 1.277(2) yes N3 C4 . 1.400(2) yes N7 C6 . 1.329(2) ? N7 C8 . 1.417(2) yes N7 H7 . .9512 ? O5 C5 . 1.206(2) ? C2 C15 . 1.457(2) ? C4 C6 . 1.362(2) yes C4 C5 . 1.418(3) ? C6 H6 . 1.0301 ? C8 C13 . 1.377(3) ? C8 C9 . 1.391(3) ? C9 C10 . 1.386(3) ? C9 H9 . 1.0689 ? C10 C11 . 1.382(3) ? C10 H10 . 1.008 ? C11 C12 . 1.386(3) ? C11 C14 . 1.513(3) ? C12 C13 . 1.391(3) ? C12 H12 . .956 ? C13 H13 . .946 ? C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ? C15 C16 . 1.391(2) ? C15 C20 . 1.392(2) ? C16 C17 . 1.377(3) ? C16 H16 . 1.0268 ? C17 C18 . 1.382(3) ? C17 H17 . .9494 ? C18 C19 . 1.376(3) ? C18 H18 . .9474 ? C19 C20 . 1.383(2) ? C19 H19 . 1.028 ? C20 H20 . .9972 ? O1A C2A . 1.383(2) ? O1A C5A . 1.3947(19) ? N3A C2A . 1.282(2) yes N3A C4A . 1.402(2) yes O5A C5A . 1.212(2) ? N7A C6A . 1.322(2) ? N7A C8A . 1.416(2) yes N7A H7A . .9147 ? C2A C15A . 1.462(2) ? C4A C6A . 1.370(2) yes C4A C5A . 1.423(2) ? C6A H6A . 1.0529 ? C8A C13A . 1.384(2) ? C8A C9A . 1.390(2) ? C9A C10A . 1.386(2) ? C9A H9A . 1.0259 ? C10A C11A . 1.389(3) ? C10A H10A . 1.101 ? C11A C12A . 1.382(3) ? C11A C14A . 1.516(3) ? C12A C13A . 1.389(2) ? C12A H12A . .996 ? C13A H13A . .9855 ? C14A H14D . .9600 ? C14A H14E . .9600 ? C14A H14F . .9600 ? C15A C20A . 1.389(3) ? C15A C16A . 1.389(2) ? C16A C17A . 1.385(2) ? C16A H16A . .9851 ? C17A C18A . 1.376(3) ? C17A H17A . 1.0035 ? C18A C19A . 1.379(3) ? C18A H18A . .9974 ? C19A C20A . 1.384(3) ? C19A H19A . 1.054 ? C20A H20A . 1.0595 ? _cod_database_code 2200141