#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200263.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_2200263 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o408 _journal_page_last o410 _publ_section_title ; 7-(4-Bromophenyl)-5-cyanomethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione ; loop_ _publ_author_name 'Sarkhel, Sanjay' 'Srivastava, Prativa' 'Saxena, Abhishek S.' 'Ram, Vishnu J.' 'Prasad Onkar' 'Shiro, Motoo' 'Maulik, Prakas R.' _chemical_name_common dioxypyrido[2,3-d]pyrimidine _chemical_formula_moiety 'C17 H13 Br N4 O2' _chemical_formula_sum 'C17 H13 Br N4 O2' _chemical_formula_weight 385.22 _chemical_melting_point '220-230' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.728(3) _cell_length_b 12.087(4) _cell_length_c 8.672(3) _cell_angle_alpha 108.22(3) _cell_angle_beta 113.43(2) _cell_angle_gamma 91.24(3) _cell_volume 786.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.628 _diffrn_ambient_temperature 296(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 Br .08388(7) .28864(4) .14885(8) .0565(2) Uani d . 1 . Br C1A .5035(5) -.3069(3) -.0501(6) .0348(8) Uani d . 1 . C N1 .4360(4) -.3982(3) -.2164(5) .0402(8) Uani d . 1 . N C11 .2806(6) -.3883(4) -.3600(6) .0558(13) Uani d . 1 . C H11A .2939 -.3130 -.3726 .084 Uiso calc R 1 . H H11B .1868 -.3952 -.3303 .084 Uiso calc R 1 . H H11C .2595 -.4502 -.4709 .084 Uiso calc R 1 . H C2 .5054(6) -.4975(4) -.2526(6) .0418(9) Uani d . 1 . C O21 .4402(5) -.5786(3) -.3964(5) .0631(10) Uani d . 1 . O N3 .6523(5) -.5053(3) -.1141(5) .0422(8) Uani d . 1 . N C31 .7350(7) -.6072(4) -.1563(7) .0540(12) Uani d . 1 . C H31A .6668 -.6599 -.2764 .081 Uiso calc R 1 . H H31B .7483 -.6478 -.0737 .081 Uiso calc R 1 . H H31C .8443 -.5809 -.1463 .081 Uiso calc R 1 . H C4 .7317(5) -.4211(4) .0569(6) .0411(9) Uani d . 1 . C O41 .8613(4) -.4372(3) .1683(5) .0575(9) Uani d . 1 . O C4A .6496(5) -.3176(3) .0898(6) .0357(8) Uani d . 1 . C C5 .7086(5) -.2240(4) .2554(6) .0387(9) Uani d . 1 . C C51 .8651(6) -.2219(5) .4198(6) .0502(11) Uani d . 1 . C H51A .8599 -.1690 .5273 .060 Uiso calc R 1 . H H51B .8668 -.3004 .4268 .060 Uiso calc R 1 . H C52 1.0196(7) -.1826(5) .4111(7) .0556(12) Uani d . 1 . C N53 1.1398(6) -.1492(5) .4054(8) .084(2) Uani d . 1 . N C6 .6231(5) -.1299(4) .2705(6) .0397(9) Uani d . 1 . C H6 .6596 -.0683 .3801 .048 Uiso calc R 1 . H C7 .4812(5) -.1261(3) .1220(6) .0352(8) Uani d . 1 . C C71 .3874(5) -.0253(3) .1297(6) .0353(8) Uani d . 1 . C C72 .4376(6) .0728(4) .2855(6) .0444(10) Uani d . 1 . C H72 .5318 .0754 .3879 .053 Uiso calc R 1 . H C73 .3483(6) .1675(4) .2903(6) .0467(10) Uani d . 1 . C H73 .3838 .2333 .3947 .056 Uiso calc R 1 . H C74 .2074(6) .1626(4) .1392(6) .0412(9) Uani d . 1 . C C75 .1566(6) .0668(4) -.0179(6) .0449(10) Uani d . 1 . C H75 .0623 .0644 -.1199 .054 Uiso calc R 1 . H C76 .2483(6) -.0266(4) -.0221(6) .0444(10) Uani d . 1 . C H76 .2155 -.0906 -.1284 .053 Uiso calc R 1 . H N8 .4227(4) -.2154(3) -.0368(5) .0354(7) Uani d . 1 . N 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 Br .0632(3) .0492(3) .0733(4) .0251(2) .0380(3) .0292(2) C1A .038(2) .031(2) .037(2) .004(2) .017(2) .012(2) N1 .041(2) .035(2) .037(2) .0084(15) .013(2) .0072(15) C11 .058(3) .052(3) .036(2) .015(2) .008(2) .003(2) C2 .047(2) .036(2) .046(3) .011(2) .024(2) .014(2) O21 .072(2) .042(2) .056(2) .013(2) .021(2) -.001(2) N3 .043(2) .035(2) .054(2) .011(2) .026(2) .016(2) C31 .060(3) .042(2) .070(3) .023(2) .035(3) .022(2) C4 .038(2) .044(2) .050(3) .009(2) .022(2) .022(2) O41 .051(2) .060(2) .063(2) .024(2) .019(2) .029(2) C4A .034(2) .037(2) .040(2) .009(2) .018(2) .017(2) C5 .038(2) .044(2) .037(2) .008(2) .016(2) .018(2) C51 .049(3) .057(3) .038(2) .010(2) .012(2) .017(2) C52 .044(3) .061(3) .041(3) .009(2) .003(2) .011(2) N53 .041(3) .102(4) .085(4) -.001(3) .012(3) .025(3) C6 .040(2) .038(2) .035(2) .005(2) .015(2) .006(2) C7 .034(2) .034(2) .039(2) .005(2) .018(2) .011(2) C71 .034(2) .034(2) .038(2) .006(2) .016(2) .011(2) C72 .041(2) .041(2) .039(2) .006(2) .013(2) .004(2) C73 .052(3) .037(2) .045(3) .007(2) .021(2) .005(2) C74 .045(2) .039(2) .050(3) .009(2) .027(2) .020(2) C75 .042(2) .048(2) .040(2) .007(2) .012(2) .016(2) C76 .048(2) .042(2) .038(2) .005(2) .016(2) .010(2) N8 .034(2) .034(2) .035(2) .0064(14) .0137(15) .0104(14) 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 Br C74 . 1.885(4) ? C1A N8 . 1.323(5) ? C1A N1 . 1.395(5) ? C1A C4A . 1.411(6) ? N1 C2 . 1.361(5) ? N1 C11 . 1.470(6) ? C2 O21 . 1.220(5) ? C2 N3 . 1.395(6) ? N3 C4 . 1.387(6) ? N3 C31 . 1.463(5) ? C4 O41 . 1.228(5) ? C4 C4A . 1.462(6) ? C4A C5 . 1.406(6) ? C5 C6 . 1.374(6) ? C5 C51 . 1.525(6) ? C51 C52 . 1.458(7) ? C52 N53 . 1.140(7) ? C6 C7 . 1.402(6) ? C7 N8 . 1.345(5) ? C7 C71 . 1.481(5) ? C71 C76 . 1.387(6) ? C71 C72 . 1.388(6) ? C72 C73 . 1.398(6) ? C73 C74 . 1.379(7) ? C74 C75 . 1.380(6) ? C75 C76 . 1.397(6) ?