#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012589.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_2012589 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o164 _journal_page_last o167 _publ_section_title ; Three tetrahydroisoquinolinedione derivatives ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Subbiah Pandi, A.' 'Rajakannan, V.' 'Velmurugan, D.' 'Parvez, Masood' 'Kim, Moon-Jib' 'Senthilvelan, A.' 'Narasinga Rao, S.' _chemical_formula_moiety 'C15 H9 Cl2 N1 O2' _chemical_formula_sum 'C15 H9 Cl2 N O2' _[local]_cod_chemical_formula_sum_orig 'C15 H9 Cl2 N1 O2' _chemical_formula_structural 'C15 H9 Cl2 N1 O2' _chemical_formula_weight 306.13 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 15.6702(8) _cell_length_b 6.1560(5) _cell_length_c 14.5889(7) _cell_angle_alpha 90 _cell_angle_beta 112.236(4) _cell_angle_gamma 90 _cell_volume 1302.67(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.561 _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 Cl1 .23957(5) .39980(12) .61118(6) .0561(3) Uani d . 1 . . Cl Cl2 .37167(5) .46466(14) .49537(5) .0618(3) Uani d . 1 . . Cl N1 .26384(13) .7203(3) .76998(15) .0387(5) Uani d . 1 . . N O1 .36347(14) .4587(4) .85483(17) .0669(6) Uani d . 1 . . O O2 .16720(14) .9913(4) .68980(16) .0610(6) Uani d . 1 . . O C1 .29209(18) .5527(4) .83976(19) .0449(6) Uani d . 1 . . C C2 .22926(19) .4909(4) .8906(2) .0500(7) Uani d . 1 . . C H2A .2665 .4651 .9599 .060 Uiso calc R 1 . . H H2B .1999 .3544 .8628 .060 Uiso calc R 1 . . H C3 .10494(19) .6249(5) .9445(2) .0514(7) Uani d . 1 . . C H3 .1186 .5118 .9902 .062 Uiso calc R 1 . . H C4 .03460(19) .7662(5) .9364(2) .0580(8) Uani d . 1 . . C H4 .0006 .7473 .9761 .070 Uiso calc R 1 . . H C5 .0141(2) .9361(5) .8698(2) .0544(7) Uani d . 1 . . C H5 -.0336 1.0313 .8647 .065 Uiso calc R 1 . . H C6 .06419(17) .9646(5) .8110(2) .0476(6) Uani d . 1 . . C H6 .0507 1.0796 .7664 .057 Uiso calc R 1 . . H C7 .18721(16) .8548(4) .75383(18) .0399(6) Uani d . 1 . . C C8 .13555(15) .8206(4) .81842(17) .0390(6) Uani d . 1 . . C C9 .15579(16) .6493(4) .88512(19) .0415(6) Uani d . 1 . . C C10 .31925(15) .7597(4) .71221(18) .0393(6) Uani d . 1 . . C C11 .31480(16) .6159(4) .63733(18) .0386(5) Uani d . 1 . . C C12 .37232(17) .6471(4) .58559(18) .0430(6) Uani d . 1 . . C C13 .43133(18) .8229(5) .6068(2) .0481(6) Uani d . 1 . . C H13 .4695 .8440 .5719 .058 Uiso calc R 1 . . H C14 .43348(18) .9662(5) .6795(2) .0509(7) Uani d . 1 . . C H14 .4728 1.0854 .6930 .061 Uiso calc R 1 . . H C15 .37803(18) .9364(4) .7333(2) .0469(6) Uani d . 1 . . C H15 .3803 1.0338 .7829 .056 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 Cl1 .0558(5) .0490(4) .0727(5) -.0171(3) .0347(4) -.0118(3) Cl2 .0694(5) .0705(5) .0587(5) -.0082(4) .0391(4) -.0152(3) N1 .0362(10) .0401(11) .0461(11) .0027(8) .0228(9) .0046(9) O1 .0566(12) .0795(15) .0765(15) .0304(11) .0388(11) .0307(12) O2 .0569(12) .0636(13) .0757(14) .0187(10) .0399(11) .0303(11) C1 .0411(13) .0487(14) .0487(14) .0067(11) .0215(11) .0068(11) C2 .0494(15) .0479(15) .0598(16) .0066(12) .0286(13) .0155(13) C3 .0531(15) .0593(16) .0484(15) -.0003(13) .0268(12) .0069(13) C4 .0512(16) .078(2) .0570(16) -.0054(14) .0342(13) -.0084(16) C5 .0461(15) .0649(18) .0604(17) .0073(13) .0294(13) -.0059(15) C6 .0423(14) .0486(14) .0549(16) .0057(11) .0217(12) .0000(12) C7 .0373(12) .0388(13) .0458(13) .0011(10) .0183(10) .0037(11) C8 .0345(12) .0418(13) .0423(13) -.0009(9) .0164(10) -.0016(10) C9 .0372(12) .0446(14) .0445(13) -.0022(11) .0175(10) .0013(11) C10 .0349(11) .0408(13) .0466(13) .0035(10) .0204(10) .0042(11) C11 .0350(12) .0381(12) .0445(13) -.0013(10) .0172(10) .0031(10) C12 .0392(12) .0505(14) .0425(13) .0012(11) .0189(10) .0001(11) C13 .0413(13) .0603(17) .0495(14) -.0047(12) .0248(11) .0065(12) C14 .0451(15) .0512(15) .0593(17) -.0144(12) .0231(13) -.0011(13) C15 .0459(14) .0460(14) .0530(15) -.0062(11) .0233(12) -.0045(12) 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 Cl1 C11 . 1.722(2) yes Cl2 C12 . 1.727(3) yes N1 C1 . 1.398(3) yes N1 C7 . 1.403(3) yes N1 C10 . 1.441(3) yes O1 C1 . 1.203(3) yes O2 C7 . 1.207(3) yes C1 C2 . 1.489(4) ? C2 C9 . 1.488(4) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 C4 . 1.374(4) ? C3 C9 . 1.390(4) ? C3 H3 . .9300 ? C4 C5 . 1.381(4) ? C4 H4 . .9300 ? C5 C6 . 1.376(4) ? C5 H5 . .9300 ? C6 C8 . 1.399(3) ? C6 H6 . .9300 ? C7 C8 . 1.471(3) ? C8 C9 . 1.387(4) ? C10 C11 . 1.387(3) ? C10 C15 . 1.382(4) ? C11 C12 . 1.391(3) ? C12 C13 . 1.380(4) ? C13 C14 . 1.370(4) ? C13 H13 . .9300 ? C14 C15 . 1.386(4) ? C14 H14 . .9300 ? C15 H15 . .9300 ? _cod_database_code 2012589