#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006482.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_2006482 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1291 _journal_page_last 1293 _publ_section_title ; 3,4-Dihydro-2,6,7-trimethyl-4-oxo-3-(2-pyridyl)quinazoline-8-carboxylic Acid ; _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 'Kubicki, Maciej' "Szkaradzi\'nska, Maria B." 'Codding, Penelope W.' _chemical_formula_sum 'C17 H15 N3 O3' _chemical_formula_weight 309.32 _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 12.9397(12) _cell_length_b 4.9019(4) _cell_length_c 23.1800(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.703(9) _cell_angle_gamma 90.00 _cell_volume 1470.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.397 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0534 _refine_ls_wR_factor_obs .1214 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 N1 .5643(2) .1811(6) .59454(11) .0519(7) Uani d . 1 . N C2 .5135(2) .2243(7) .64116(13) .0499(8) Uani d . 1 . C C21 .4237(3) .4146(10) .6400(2) .0641(10) Uani d . 1 . C H21A .419(3) .534(10) .6751(19) .099(9) Uiso d . 1 . H H21B .360(3) .291(10) .6398(19) .099(9) Uiso d . 1 . H H21C .424(3) .500(10) .602(2) .099(9) Uiso d . 1 . H N3 .5388(2) .0988(6) .69259(10) .0472(6) Uani d . 1 . N N1' .3929(2) -.0288(7) .74374(12) .0635(8) Uani d . 1 . N C2' .4744(2) .1325(7) .74275(12) .0488(8) Uani d . 1 . C C3' .4981(3) .3227(8) .78375(14) .0592(9) Uani d . 1 . C H3' .559(3) .432(9) .780(2) .084(13) Uiso d . 1 . H C4' .4298(3) .3516(9) .8288(2) .0688(11) Uani d . 1 . C H4' .446(3) .487(10) .8583(18) .092(14) Uiso d . 1 . H C5' .3444(3) .1877(9) .8314(2) .0667(11) Uani d . 1 . C H5' .295(3) .204(8) .8640(16) .072(11) Uiso d . 1 . H C6' .3299(3) .0014(10) .7886(2) .0705(11) Uani d . 1 . C H6' .269(4) -.133(10) .7886(19) .110(16) Uiso d . 1 . H C4 .6219(2) -.0851(7) .69784(13) .0482(8) Uani d . 1 . C O4 .6430(2) -.1878(5) .74455(9) .0589(7) Uani d . 1 . O C4a .6753(2) -.1379(7) .64426(13) .0484(8) Uani d . 1 . C C5 .7557(2) -.3290(8) .64340(15) .0534(8) Uani d . 1 . C H5 .774(3) -.421(8) .6810(15) .062(10) Uiso d . 1 . H C6 .8073(2) -.3822(8) .59297(15) .0579(9) Uani d . 1 . C C61 .8937(3) -.5908(10) .5954(2) .0745(12) Uani d . 1 . C H61A .963(3) -.506(10) .5838(18) .096(9) Uiso d . 1 . H H61B .883(3) -.739(10) .5690(19) .096(9) Uiso d . 1 . H H61C .903(3) -.659(10) .636(2) .096(9) Uiso d . 1 . H C7 .7792(2) -.2469(8) .54164(14) .0598(10) Uani d . 1 . C C71 .8397(4) -.3135(14) .4880(2) .091(2) Uani d . 1 . C H71A .866(5) -.166(14) .474(3) .149(14) Uiso d . 1 . H H71B .797(4) -.383(14) .455(3) .149(14) Uiso d . 1 . H H71C .897(5) -.420(14) .497(3) .149(14) Uiso d . 1 . H C8 .6975(2) -.0557(8) .54148(13) .0523(8) Uani d . 1 . C C81 .6654(3) .0922(9) .48693(14) .0654(10) Uani d . 1 . C O81 .7089(3) .0642(8) .44173(12) .1064(12) Uani d . 1 . O O82 .5869(2) .2630(7) .48927(11) .0818(9) Uani d . 1 . O H82 .563(3) .270(10) .535(2) .109(16) Uiso d . 1 . H C8a .6456(2) -.0047(7) .59385(12) .0465(7) Uani d . 1 . C 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 N1 .0515(14) .064(2) .0409(13) .0016(13) .0089(11) .0046(12) C2 .049(2) .059(2) .0412(15) -.0012(15) .0072(12) -.0001(14) C21 .060(2) .082(3) .050(2) .021(2) .010(2) .006(2) N3 .0420(12) .061(2) .0385(12) .0033(12) .0102(10) .0001(12) N1' .0534(15) .081(2) .057(2) -.010(2) .0204(12) -.014(2) C2' .047(2) .058(2) .042(2) .0039(15) .0109(12) .0000(14) C3' .063(2) .066(2) .049(2) -.005(2) .011(2) -.003(2) C4' .085(3) .075(3) .047(2) .003(2) .011(2) -.008(2) C5' .063(2) .089(3) .048(2) .008(2) .021(2) .002(2) C6' .055(2) .094(3) .063(2) -.007(2) .023(2) -.010(2) C4 .0418(15) .061(2) .042(2) -.0039(14) .0058(12) .0001(14) O4 .0589(13) .074(2) .0440(12) .0090(12) .0080(10) .0098(11) C4A .0405(14) .058(2) .047(2) -.0026(14) .0086(12) -.0012(15) C5 .046(2) .062(2) .052(2) .000(2) .0054(14) -.003(2) C6 .043(2) .069(2) .062(2) -.001(2) .0101(14) -.010(2) C61 .056(2) .081(3) .087(3) .008(2) .008(2) -.017(3) C7 .049(2) .080(3) .051(2) -.010(2) .0149(14) -.015(2) C71 .084(3) .127(5) .062(3) .022(3) .031(2) -.013(3) C8 .048(2) .066(2) .043(2) -.009(2) .0123(13) -.0054(15) C81 .071(2) .083(3) .043(2) -.006(2) .018(2) -.001(2) O81 .135(3) .131(3) .055(2) .027(2) .046(2) .015(2) O82 .091(2) .110(2) .0451(13) .025(2) .0144(13) .0135(15) C8A .0418(14) .057(2) .0413(15) -.0036(14) .0079(11) -.0014(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 N1 C2 . 1.289(4) yes N1 C8a . 1.391(4) yes C2 N3 . 1.377(4) n C2 C21 . 1.490(5) n C21 H21A . 1.01(5) ? C21 H21B . 1.02(5) ? C21 H21C . .98(5) ? N3 C4 . 1.408(4) n N3 C2' . 1.448(3) n N1' C2' . 1.318(4) n N1' C6' . 1.338(4) n C2' C3' . 1.364(5) n C3' C4' . 1.385(5) n C3' H3' . .96(4) ? C4' C5' . 1.368(6) n C4' H4' . .97(5) ? C5' C6' . 1.360(6) n C5' H5' . 1.00(4) ? C6' H6' . 1.03(5) ? C4 O4 . 1.222(4) n C4 C4A . 1.452(4) n C4A C8A . 1.389(4) n C4A C5 . 1.401(5) n C5 C6 . 1.378(4) n C5 H5 . 1.01(3) ? C6 C7 . 1.407(5) n C6 C61 . 1.515(5) n C61 H61A . 1.03(4) ? C61 H61B . .96(5) ? C61 H61C . 1.01(5) ? C7 C8 . 1.413(5) n C7 C71 . 1.513(5) n C71 H71A . .87(7) ? C71 H71B . 1.00(6) ? C71 H71C . .93(6) ? C8 C8A . 1.417(4) n C8 C81 . 1.511(5) yes C81 O81 . 1.203(4) yes C81 O82 . 1.319(5) yes O82 H82 . 1.12(5) ? _cod_database_code 2006482