#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200289.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_2200289 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o421 _journal_page_last o423 _publ_section_title ; (Z)-3-Acetonylidene-2,3-dihydro-1H-isoindolin-1-one ; _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 'Chowdhury, Krishna' 'Mukhopadhyay, Rupa' 'Mukherjee, Monika' 'Broder, Charlotte K.' 'Kundu, Nitya G.' _chemical_formula_moiety 'C11 H9 N O2' _chemical_formula_sum 'C11 H9 N O2' _chemical_formula_iupac 'C11 H9 N O2' _chemical_formula_weight 187.19 _chemical_melting_point 381K _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 6.8673(2) _cell_length_b 12.8243(3) _cell_length_c 20.6130(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.5200(10) _cell_angle_gamma 90.00 _cell_volume 1809.71(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.374 _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 O1A .40859(13) .35498(6) .31497(4) .02396(19) Uani d . 1 . . O O2A .33134(15) .20346(7) .10029(5) .0297(2) Uani d . 1 . . O N1A .38726(14) .22831(7) .23425(5) .0195(2) Uani d . 1 . . N H1A .3915 .2686 .2010 .023 Uiso calc R 1 . . H C1A .39536(16) .26384(8) .29782(6) .0189(2) Uani d . 1 . . C C2A .38352(15) .16893(8) .33865(6) .0181(2) Uani d . 1 . . C C3A .37951(16) .16001(9) .40544(6) .0223(2) Uani d . 1 . . C H3A .3859 .2184 .4323 .027 Uiso calc R 1 . . H C4A .36540(17) .05950(10) .43089(6) .0256(3) Uani d . 1 . . C H4A .3608 .0507 .4755 .031 Uiso calc R 1 . . H C5A .35806(17) -.02797(10) .39027(6) .0256(3) Uani d . 1 . . C H5A .3502 -.0940 .4085 .031 Uiso calc R 1 . . H C6A .36229(17) -.01821(9) .32289(6) .0221(2) Uani d . 1 . . C H6A .3576 -.0764 .2959 .026 Uiso calc R 1 . . H C7A .37386(15) .08210(8) .29771(5) .0180(2) Uani d . 1 . . C C8A .37139(15) .12019(8) .23004(5) .0181(2) Uani d . 1 . . C C9A .34699(17) .06292(9) .17497(6) .0210(2) Uani d . 1 . . C H9A .3478 -.0094 .1786 .025 Uiso calc R 1 . . H C10A .31921(17) .10896(10) .10969(6) .0230(2) Uani d . 1 . . C C11A .2705(2) .03339(11) .05472(6) .0305(3) Uani d . 1 . . C H11A .2261 .0713 .0162 .046 Uiso calc R 1 . . H H11B .1696 -.0132 .0664 .046 Uiso calc R 1 . . H H11C .3849 -.0060 .0466 .046 Uiso calc R 1 . . H O1B .60061(13) .40219(6) .16643(4) .02467(19) Uani d . 1 . . O O2B .67865(14) .54109(7) .38522(4) .0288(2) Uani d . 1 . . O N1B .62001(14) .52358(7) .25031(5) .0195(2) Uani d . 1 . . N H1B .6194 .4809 .2825 .023 Uiso calc R 1 . . H C1B .61157(16) .49231(9) .18577(6) .0191(2) Uani d . 1 . . C C2B .61878(16) .59041(9) .14732(6) .0191(2) Uani d . 1 . . C C3B .61986(17) .60550(10) .08076(6) .0233(2) Uani d . 1 . . C H3B .6151 .5493 .0521 .028 Uiso calc R 1 . . H C4B .62839(18) .70799(10) .05812(6) .0268(3) Uani d . 1 . . C H4B .6299 .7206 .0137 .032 Uiso calc R 1 . . H C5B .63468(18) .79181(10) .10166(7) .0271(3) Uani d . 1 . . C H5B .6405 .8594 .0856 .033 Uiso calc R 1 . . H C6B .63251(17) .77652(9) .16850(6) .0230(2) Uani d . 1 . . C H6B .6358 .8326 .1972 .028 Uiso calc R 1 . . H C7B .62526(15) .67412(8) .19077(6) .0189(2) Uani d . 1 . . C C8B .62954(15) .63147(8) .25736(6) .0185(2) Uani d . 1 . . C C9B .64692(16) .68553(9) .31378(6) .0207(2) Uani d . 1 . . C H9B .6428 .7579 .3117 .025 Uiso calc R 1 . . H C10B .67191(17) .63633(9) .37822(6) .0224(2) Uani d . 1 . . C C11B .6919(2) .70922(10) .43578(6) .0292(3) Uani d . 1 . . C H11D .7435 .6717 .4736 .044 Uiso calc R 1 . . H H11E .5660 .7372 .4434 .044 Uiso calc R 1 . . H H11F .7788 .7652 .4269 .044 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 .0275(4) .0155(4) .0293(4) .0007(3) .0052(3) -.0014(3) O2A .0388(5) .0261(4) .0243(4) -.0040(4) .0025(4) .0043(3) N1A .0226(5) .0154(4) .0207(5) -.0006(3) .0031(4) .0028(3) C1A .0158(5) .0174(5) .0236(5) .0014(4) .0026(4) .0018(4) C2A .0149(5) .0168(5) .0225(5) .0004(4) .0013(4) .0025(4) C3A .0193(5) .0259(6) .0215(5) .0006(4) .0004(4) .0012(4) C4A .0219(5) .0316(6) .0230(5) .0006(5) -.0003(4) .0081(5) C5A .0221(5) .0234(5) .0308(6) .0000(4) -.0004(4) .0112(5) C6A .0195(5) .0176(5) .0289(6) -.0004(4) .0012(4) .0036(4) C7A .0149(5) .0174(5) .0215(5) .0002(4) .0009(4) .0026(4) C8A .0155(5) .0159(5) .0232(5) -.0003(4) .0028(4) .0018(4) C9A .0217(5) .0181(5) .0236(5) -.0017(4) .0038(4) .0002(4) C10A .0218(5) .0262(6) .0214(5) -.0017(4) .0049(4) -.0005(4) C11A .0365(7) .0324(7) .0232(6) -.0009(5) .0059(5) -.0053(5) O1B .0290(4) .0164(4) .0290(4) .0008(3) .0052(3) -.0016(3) O2B .0385(5) .0223(4) .0255(4) -.0010(4) .0024(4) .0021(3) N1B .0226(5) .0141(4) .0217(5) -.0001(3) .0017(3) .0023(3) C1B .0168(5) .0165(5) .0241(5) .0006(4) .0027(4) .0015(4) C2B .0157(5) .0176(5) .0238(5) -.0001(4) .0009(4) .0025(4) C3B .0195(5) .0268(6) .0237(6) -.0007(4) .0009(4) .0015(4) C4B .0219(6) .0330(6) .0254(6) -.0006(5) .0004(4) .0093(5) C5B .0244(6) .0228(6) .0338(7) -.0003(4) .0007(5) .0111(5) C6B .0212(5) .0166(5) .0311(6) -.0009(4) .0005(4) .0039(4) C7B .0150(5) .0170(5) .0244(5) -.0009(4) .0004(4) .0030(4) C8B .0149(5) .0154(5) .0251(5) -.0003(4) .0009(4) .0029(4) C9B .0200(5) .0172(5) .0250(5) -.0009(4) .0020(4) .0004(4) C10B .0201(5) .0235(5) .0235(5) -.0011(4) .0020(4) -.0004(4) C11B .0343(7) .0286(6) .0246(6) .0014(5) .0012(5) -.0046(5) 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 C1A . 1.2224(14) no O2A C10A . 1.2312(15) no N1A C1A . 1.3842(15) yes N1A C8A . 1.3931(14) yes N1A H1A . .8600 no C1A C2A . 1.4857(15) no C2A C3A . 1.3840(16) no C2A C7A . 1.3955(15) no C3A C4A . 1.3979(17) no C3A H3A . .9300 no C4A C5A . 1.3982(19) no C4A H4A . .9300 no C5A C6A . 1.3972(17) no C5A H5A . .9300 no C6A C7A . 1.3918(15) no C6A H6A . .9300 no C7A C8A . 1.4768(15) yes C8A C9A . 1.3513(16) yes C9A C10A . 1.4682(16) yes C9A H9A . .9300 no C10A C11A . 1.5082(17) no C11A H11A . .9600 no C11A H11B . .9600 no C11A H11C . .9600 no O1B C1B . 1.2229(14) no O2B C10B . 1.2302(15) no N1B C1B . 1.3863(15) yes N1B C8B . 1.3923(13) yes N1B H1B . .8600 no C1B C2B . 1.4898(15) no C2B C3B . 1.3862(16) no C2B C7B . 1.3965(16) no C3B C4B . 1.3975(17) no C3B H3B . .9300 no C4B C5B . 1.3989(19) no C4B H4B . .9300 no C5B C6B . 1.3929(18) no C5B H5B . .9300 no C6B C7B . 1.3934(15) no C6B H6B . .9300 no C7B C8B . 1.4757(15) yes C8B C9B . 1.3512(16) yes C9B C10B . 1.4682(16) yes C9B H9B . .9300 no C10B C11B . 1.5083(17) no C11B H11D . .9600 no C11B H11E . .9600 no C11B H11F . .9600 no