#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010522.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_2010522 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 85 _journal_page_last 87 _publ_section_title ; Two (Z)-N-aryl-3-benzylideneisoindolin-1-ones ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Mukherjee, Alok K.' 'Guha, Subhadra ' 'Khan, M. Wahab' 'Kundu, Nitya G.' 'Helliwell, Madeleine ' _chemical_name_common '(Z)-N-(p-anisyl)-3-benzylidene isoindolin-1-one' _chemical_formula_moiety 'C22 H17 N O2' _chemical_formula_sum 'C22 H17 N O2' _chemical_formula_structural 'C22 H17 N O2' _chemical_formula_analytical 'C22 H17 N O2' _chemical_formula_weight 327.37 _symmetry_cell_setting Monoclinic 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 8.577(6) _cell_length_b 10.542(4) _cell_length_c 18.272(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.34(4) _cell_angle_gamma 90.00 _cell_volume 1634.7(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.330 _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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol N .9504(2) .2242(2) .54014(9) .0454(4) Uani d . 1 . N O1 .7774(2) .3255(2) .44993(9) .0671(5) Uani d . 1 . O O2 .5438(2) -.0217(2) .70398(9) .0649(5) Uani d . 1 . O C1 .8210(2) .2044(2) .65002(12) .0472(5) Uani d . 1 . C H1 .8797 .2728 .6711 .058 Uiso calc . 1 . H C2 .7220(3) .1408(2) .69022(12) .0493(5) Uani d . 1 . C H2 .7145 .1657 .7384 .060 Uiso calc . 1 . H C3 .6331(2) .0391(2) .65864(12) .0470(5) Uani d . 1 . C C4 .6393(2) .0057(2) .58609(12) .0525(6) Uani d . 1 . C H4 .5763 -.0596 .5640 .066 Uiso calc . 1 . H C5 .7407(2) .0703(2) .54633(11) .0494(5) Uani d . 1 . C H5 .7455 .0479 .4975 .052 Uiso calc . 1 . H C6 .8341(2) .1675(2) .57860(11) .0423(5) Uani d . 1 . C C7 .9109(3) .3039(2) .47895(12) .0488(5) Uani d . 1 . C C8 1.0624(3) .3493(2) .45941(12) .0471(5) Uani d . 1 . C C9 1.0921(3) .4276(2) .40179(12) .0578(6) Uani d . 1 . C H9 1.0102 .4630 .3693 .072 Uiso calc . 1 . H C10 1.2477(3) .4510(2) .39463(14) .0631(7) Uani d . 1 . C H10 1.2711 .5028 .3565 .078 Uiso calc . 1 . H C11 1.3690(3) .3987(2) .44318(14) .0629(7) Uani d . 1 . C H11 1.4726 .4154 .4368 .067 Uiso calc . 1 . H C12 1.3396(3) .3217(2) .50124(13) .0564(6) Uani d . 1 . C H12 1.4218 .2875 .5341 .060 Uiso calc . 1 . H C13 1.1837(2) .2972(2) .50879(11) .0458(5) Uani d . 1 . C C14 1.1156(2) .2166(2) .56185(11) .0428(5) Uani d . 1 . C C15 1.1975(2) .1509(2) .61738(12) .0481(5) Uani d . 1 . C H15 1.3058 .1637 .6230 .059 Uiso calc . 1 . H C16 1.1453(2) .0618(2) .67117(11) .0432(5) Uani d . 1 . C C17 1.1953(2) .0786(2) .74638(12) .0494(5) Uani d . 1 . C H17 1.2626 .1455 .7620 .062 Uiso calc . 1 . H C18 1.1469(3) -.0019(2) .79830(12) .0553(6) Uani d . 1 . C H18 1.1802 .0117 .8484 .060 Uiso calc . 1 . H C19 1.0487(3) -.1028(2) .77537(13) .0568(6) Uani d . 1 . C H19 1.0140 -.1564 .8101 .089 Uiso calc . 1 . H C20 1.0025(3) -.1236(2) .70116(13) .0535(6) Uani d . 1 . C H20 .9377 -.1922 .6858 .072 Uiso calc . 1 . H C21 1.0514(2) -.0433(2) .64907(12) .0473(5) Uani d . 1 . C H21 1.0215 -.0595 .5990 .047 Uiso calc . 1 . H C22 .4659(3) -.1354(3) .6773(2) .0691(7) Uani d . 1 . C H22A .4083 -.1689 .7143 .074 Uiso calc . 1 . H H22B .5424 -.1965 .6667 .087 Uiso calc . 1 . H H22C .3943 -.1174 .6331 .096 Uiso calc . 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 N .0418(9) .0509(11) .0433(10) -.0021(8) .0053(8) .0059(8) O1 .0543(10) .0802(13) .0633(10) .0036(9) -.0027(8) .0196(9) O2 .0594(10) .0767(12) .0624(10) -.0124(9) .0219(8) .0044(9) C1 .0506(12) .0421(12) .0481(12) .0007(10) .0046(10) -.0044(10) C2 .0544(13) .0517(13) .0447(12) .0040(10) .0168(10) -.0060(10) C3 .0388(11) .0537(13) .0497(12) .0025(10) .0103(9) .0063(11) C4 .0453(12) .0615(15) .0491(13) -.0098(11) .0016(10) -.0025(11) C5 .0474(12) .0634(14) .0366(11) -.0039(11) .0037(9) -.0042(10) C6 .0396(10) .0467(12) .0406(11) .0012(9) .0054(9) .0029(9) C7 .0529(13) .0501(13) .0429(12) .0002(11) .0053(10) .0022(10) C8 .0567(13) .0436(12) .0419(12) -.0052(10) .0103(10) -.0040(10) C9 .077(2) .0502(13) .0469(13) -.0034(12) .0103(12) .0039(11) C10 .083(2) .0553(15) .0550(14) -.0162(14) .0244(13) .0000(12) C11 .065(2) .063(2) .065(2) -.0178(13) .0245(13) -.0071(13) C12 .0534(13) .0583(15) .0582(14) -.0069(11) .0103(11) -.0021(12) C13 .0500(12) .0450(12) .0433(11) -.0056(10) .0097(9) -.0045(10) C14 .0430(11) .0426(11) .0430(11) -.0044(9) .0070(9) -.0040(9) C15 .0427(11) .0496(13) .0514(13) -.0025(10) .0052(10) .0013(10) C16 .0390(10) .0424(11) .0478(12) .0036(9) .0050(9) .0001(10) C17 .0481(12) .0468(12) .0511(13) .0001(10) -.0003(10) -.0039(11) C18 .0592(14) .064(2) .0418(12) .0042(12) .0047(10) -.0012(11) C19 .0627(14) .0514(14) .0574(14) .0027(12) .0125(12) .0096(12) C20 .0543(13) .0421(12) .064(2) -.0028(10) .0097(11) -.0006(11) C21 .0484(12) .0453(12) .0470(12) .0035(10) .0030(10) -.0044(10) C22 .0600(15) .064(2) .085(2) -.0077(13) .0175(14) .0159(15) 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 N C7 . 1.400(3) yes N C14 . 1.417(3) yes N C6 . 1.432(3) yes O1 C7 . 1.211(3) yes O2 C3 . 1.366(2) yes O2 C22 . 1.424(3) yes C1 C2 . 1.376(3) no C1 C6 . 1.382(3) no C1 H1 . .930 no C2 C3 . 1.391(3) no C2 H2 . .930 no C3 C4 . 1.380(3) no C4 C5 . 1.390(3) no C4 H4 . .930 no C5 C6 . 1.379(3) no C5 H5 . .930 no C7 C8 . 1.476(3) yes C8 C13 . 1.388(3) no C8 C9 . 1.390(3) no C9 C10 . 1.382(3) no C9 H9 . .930 no C10 C11 . 1.381(4) no C10 H10 . .930 no C11 C12 . 1.387(3) no C11 H11 . .930 no C12 C13 . 1.388(3) no C12 H12 . .930 no C13 C14 . 1.473(3) yes C14 C15 . 1.340(3) yes C15 C16 . 1.475(3) yes C15 H15 . .930 no C16 C17 . 1.390(3) no C16 C21 . 1.394(3) no C17 C18 . 1.380(3) no C17 H17 . .930 no C18 C19 . 1.384(3) no C18 H18 . .930 no C19 C20 . 1.374(3) no C19 H19 . .930 no C20 C21 . 1.384(3) no C20 H20 . .930 no C21 H21 . .930 no C22 H22A . .960 no C22 H22B . .960 no C22 H22C . .960 no