#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012588.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_2012588 _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 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 'Subbiah Pandi, A.' 'Rajakannan, V.' 'Velmurugan, D.' 'Parvez, Masood' 'Kim, Moon-Jib' 'Senthilvelan, A.' 'Narasinga Rao, S.' _chemical_formula_moiety 'C16 H12 Br1 N1 O2' _chemical_formula_sum 'C16 H12 Br N O2' _[local]_cod_chemical_formula_sum_orig 'C16 H12 Br1 N1 O2' _chemical_formula_structural 'C16 H12 Br1 N1 O2' _chemical_formula_weight 330.18 _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 15.847(2) _cell_length_b 7.9190(7) _cell_length_c 11.0602(11) _cell_angle_alpha 90 _cell_angle_beta 94.750(9) _cell_angle_gamma 90 _cell_volume 1383.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.586 _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 Br1 .18497(3) .23293(5) .67278(4) .0643(2) Uani d . 1 . . Br N1 .15445(17) .1708(4) .9412(3) .0396(7) Uani d . 1 . . N O1 .03927(15) .3324(3) .8949(2) .0502(7) Uani d . 1 . . O O2 .26553(19) .0036(4) .9991(3) .0748(10) Uani d . 1 . . O C1 .1095(2) .3218(4) .9440(3) .0377(8) Uani d . 1 . . C C2 .1520(2) .4689(5) 1.0072(4) .0481(9) Uani d . 1 . . C H2A .1132 .5169 1.0611 .058 Uiso calc R 1 . . H H2B .1616 .5538 .9467 .058 Uiso calc R 1 . . H C3 .2748(2) .5659(5) 1.1457(4) .0536(10) Uani d . 1 . . C H3 .2505 .6727 1.1456 .064 Uiso calc R 1 . . H C4 .3506(2) .5368(7) 1.2113(4) .0645(12) Uani d . 1 . . C H4 .3774 .6242 1.2557 .077 Uiso calc R 1 . . H C5 .3873(2) .3804(7) 1.2121(4) .0606(12) Uani d . 1 . . C H5 .4386 .3618 1.2571 .073 Uiso calc R 1 . . H C6 .3485(3) .2511(5) 1.1468(4) .0533(10) Uani d . 1 . . C H6 .3736 .1449 1.1471 .064 Uiso calc R 1 . . H C7 .2332(2) .1397(5) 1.0058(3) .0459(9) Uani d . 1 . . C C8 .2714(2) .2792(5) 1.0797(3) .0413(8) Uani d . 1 . . C C9 .2346(2) .4363(5) 1.0797(3) .0406(8) Uani d . 1 . . C C10 .1205(2) .0402(4) .8621(3) .0391(8) Uani d . 1 . . C C11 .1288(2) .0497(5) .7388(3) .0425(8) Uani d . 1 . . C C12 .0964(2) -.0765(5) .6620(4) .0495(9) Uani d . 1 . . C H12 .1023 -.0688 .5792 .059 Uiso calc R 1 . . H C13 .0555(2) -.2129(5) .7065(4) .0502(9) Uani d . 1 . . C C14 .0476(2) -.2220(4) .8305(4) .0491(9) Uani d . 1 . . C H14 .0205 -.3144 .8620 .059 Uiso calc R 1 . . H C15 .0791(2) -.0966(4) .9071(4) .0453(9) Uani d . 1 . . C H15 .0725 -.1039 .9897 .054 Uiso calc R 1 . . H C16 .0203(3) -.3502(6) .6226(5) .0729(13) Uani d . 1 . . C H16A -.0331 -.3144 .5834 .109 Uiso calc R 1 . . H H16B .0122 -.4510 .6685 .109 Uiso calc R 1 . . H H16C .0592 -.3725 .5625 .109 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 Br1 .0802(4) .0542(3) .0610(3) -.0184(2) .0208(2) -.0017(2) N1 .0401(16) .0360(15) .0415(16) .0036(13) -.0045(13) -.0057(13) O1 .0405(15) .0467(15) .0611(17) .0058(12) -.0096(13) -.0079(13) O2 .0702(19) .0551(18) .094(2) .0302(15) -.0255(17) -.0209(16) C1 .0379(19) .0358(17) .0388(19) .0019(15) -.0015(16) -.0025(15) C2 .042(2) .0380(19) .062(3) .0027(16) -.0102(17) -.0098(18) C3 .046(2) .056(2) .058(2) -.0056(18) .0012(19) -.010(2) C4 .049(2) .085(3) .059(3) -.014(2) -.006(2) -.019(2) C5 .041(2) .092(3) .046(2) -.006(2) -.0104(18) -.001(2) C6 .041(2) .070(3) .048(2) .0097(19) -.0035(17) .0005(19) C7 .046(2) .046(2) .045(2) .0105(17) -.0027(16) -.0026(17) C8 .0344(18) .052(2) .0373(18) .0039(15) -.0003(15) .0012(16) C9 .0341(17) .048(2) .0392(19) .0005(15) -.0015(14) -.0029(16) C10 .0357(18) .0354(18) .045(2) .0059(14) -.0025(15) -.0032(15) C11 .0406(19) .0405(19) .047(2) -.0015(15) .0058(16) -.0015(16) C12 .055(2) .049(2) .044(2) -.0007(18) .0029(17) -.0082(18) C13 .046(2) .045(2) .060(2) -.0016(17) .0020(18) -.0162(18) C14 .048(2) .0334(18) .065(3) -.0022(16) -.0001(19) .0000(18) C15 .051(2) .0397(19) .045(2) .0079(17) .0002(16) .0064(16) C16 .078(3) .059(3) .081(3) -.020(2) .003(3) -.027(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 Br1 C11 . 1.881(4) yes N1 C1 . 1.393(4) yes N1 C7 . 1.407(5) yes N1 C10 . 1.431(4) yes O1 C1 . 1.200(4) yes O2 C7 . 1.198(4) yes C1 C2 . 1.490(5) ? C2 C9 . 1.498(5) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C3 C4 . 1.370(6) ? C3 C9 . 1.385(5) ? C3 H3 . .9300 ? C4 C5 . 1.368(7) ? C4 H4 . .9300 ? C5 C6 . 1.369(6) ? C5 H5 . .9300 ? C6 C8 . 1.394(5) ? C6 H6 . .9300 ? C7 C8 . 1.474(5) ? C8 C9 . 1.374(5) ? C10 C15 . 1.381(5) ? C10 C11 . 1.383(5) ? C11 C12 . 1.383(5) ? C12 C13 . 1.372(5) ? C12 H12 . .9300 ? C13 C14 . 1.389(6) ? C13 C16 . 1.506(6) ? C14 C15 . 1.372(5) ? C14 H14 . .9300 ? C15 H15 . .9300 ? C16 H16A . .9600 ? C16 H16B . .9600 ? C16 H16C . .9600 ? _cod_database_code 2012588