#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011681.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_2011681 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 76 _journal_page_last 78 _publ_section_title ; 4-(3'-Bromo-4'-hydroxyphenyl)amino-6,7-dimethoxy-1-quinazolinium chloride methanol solvate and 4-(3'-hydroxyphenyl)amino-6,7-dimethoxy-1-quinazolinium chloride ; loop_ _publ_author_name 'Ghosh, Sutapa' 'Jennisen, Jason D.' 'Liu, Xing-Ping' 'Uckun, Fatih M.' _chemical_formula_moiety 'C16 H15 Br N3 O3 +, Cl - , C H4 O' _chemical_formula_sum 'C17 H19 Br Cl N3 O4' _chemical_formula_weight 444.71 _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 7.113(5) _cell_length_b 9.339(7) _cell_length_c 14.526(10) _cell_angle_alpha 79.140(10) _cell_angle_beta 85.370(10) _cell_angle_gamma 86.490(10) _cell_volume 943.5(12) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.565 _diffrn_ambient_temperature 298(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 Br1A .30177(4) .69507(3) .15032(2) .05340(10) Uani d P .9740(10) A 1 Br Br1B .1225(18) 1.1266(14) .3361(9) .081(5) Uani d P .026(10) A 2 Br Cl1 .66410(11) 1.15712(6) .33797(4) .05326(19) Uani d . 1 . . Cl O1 .2176(4) 1.0023(2) .17990(14) .0718(6) Uani d . 1 . . O H1B .261(5) 1.081(2) .180(3) .096(14) Uiso calc R 1 . . H O1A .3689(4) 1.2514(3) .18658(18) .0857(7) Uani d . 1 . . O H1AA .451(4) 1.233(4) .224(2) .093(13) Uiso calc R 1 . . H O2 .1323(3) .46599(18) .89080(11) .0491(4) Uani d . 1 . . O O3 .1967(3) .18874(19) .92484(11) .0518(4) Uani d . 1 . . O N1 .2255(3) .6174(2) .52419(13) .0389(4) Uani d . 1 A . N H1A .222(3) .671(3) .5690(18) .048(7) Uiso d . 1 . . H N2 .2803(3) .3921(2) .48164(13) .0448(5) Uani d . 1 A . N N3 .3010(3) .1802(2) .59530(13) .0407(4) Uani d . 1 A . N H3A .322(3) .087(3) .6074(17) .038(6) Uiso d . 1 . . H C1 .2570(3) .6599(2) .34848(15) .0393(5) Uani d . 1 A . C H1 .2815 .5612 .3473 .047 Uiso calc R 1 . . H C1A .4494(5) 1.3183(4) .0969(2) .0747(9) Uani d . 1 . . C H1AD .5026 1.4082 .1019 .112 Uiso calc R 1 . . H H1AC .3531 1.3377 .0529 .112 Uiso calc R 1 . . H H1AB .5466 1.2539 .0754 .112 Uiso calc R 1 . . H C2 .2535(3) .7611(3) .26543(16) .0406(5) Uani d . 1 . . C H2 .2747 .7284 .2087 .049 Uiso calc PR .0265(10) A 2 H C3 .2195(4) .9093(3) .26380(16) .0480(6) Uani d . 1 A . C C4 .1824(4) .9542(3) .34924(18) .0529(6) Uani d . 1 . . C H4 .1553 1.0527 .3501 .064 Uiso calc PR .9735(10) A 1 H C5 .1847(4) .8564(3) .43296(17) .0460(6) Uani d . 1 A . C H5 .1603 .8895 .4894 .055 Uiso calc R 1 . . H C6 .2234(3) .7079(2) .43359(15) .0368(5) Uani d . 1 . . C C7 .2455(3) .4719(2) .54935(14) .0342(5) Uani d . 1 . . C C8 .3075(4) .2503(3) .50704(17) .0489(6) Uani d . 1 . . C H8 .3331 .1954 .4599 .059 Uiso calc R 1 A . H C9 .2096(3) .2508(2) .83302(15) .0387(5) Uani d . 1 . . C C10 .2504(3) .1773(2) .76108(15) .0386(5) Uani d . 1 A . C H10 .2716 .0765 .7734 .046 Uiso calc R 1 . . H C11 .2605(3) .2538(2) .66834(15) .0343(5) Uani d . 1 . . C C12 .2305(3) .4055(2) .64723(14) .0334(5) Uani d . 1 A . C C13 .1852(3) .4798(2) .72319(15) .0374(5) Uani d . 1 . . C H13 .1628 .5805 .7112 .045 Uiso calc R 1 A . H C14 .1740(3) .4052(2) .81404(15) .0384(5) Uani d . 1 A . C C15 .0621(4) .6150(3) .87584(19) .0569(7) Uani d . 1 . . C H15A .0298 .6438 .9354 .085 Uiso calc R 1 . . H H15B -.0480 .6250 .8406 .085 Uiso calc R 1 . . H H15C .1576 .6761 .8415 .085 Uiso calc R 1 . . H C16 .2392(5) .0341(3) .94622(19) .0690(9) Uani d . 1 . . C H16A .2346 .0022 1.0131 .103 Uiso calc R 1 . . H H16B .3632 .0126 .9195 .103 Uiso calc R 1 . . H H16C .1481 -.0159 .9203 .103 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 Br1A .0640(2) .0659(2) .02974(14) -.00815(13) .00134(11) -.00789(11) Br1B .076(8) .080(8) .064(8) .040(6) .007(6) .031(6) Cl1 .0850(5) .0362(3) .0391(3) -.0061(3) -.0093(3) -.0053(2) O1 .1216(19) .0541(12) .0350(10) -.0167(12) -.0153(11) .0120(9) O1A .0940(18) .0823(16) .0762(17) -.0229(14) -.0323(14) .0147(13) O2 .0739(12) .0457(9) .0269(8) .0004(8) .0008(8) -.0080(7) O3 .0742(12) .0494(9) .0267(8) .0004(8) -.0041(8) .0050(7) N1 .0515(12) .0383(10) .0255(9) -.0008(8) -.0030(8) -.0029(8) N2 .0622(13) .0413(10) .0294(10) -.0022(9) .0020(9) -.0046(8) N3 .0517(12) .0333(10) .0354(10) .0000(9) .0001(8) -.0037(8) C1 .0433(13) .0417(12) .0313(11) -.0049(10) -.0028(9) -.0019(9) C1A .077(2) .0690(19) .075(2) -.0053(16) -.0064(17) -.0031(17) C2 .0406(13) .0509(13) .0294(11) -.0088(10) -.0026(9) -.0026(10) C3 .0608(16) .0484(14) .0318(12) -.0109(12) -.0099(11) .0059(10) C4 .0731(18) .0394(13) .0448(14) -.0013(12) -.0139(13) -.0005(11) C5 .0622(16) .0428(12) .0324(12) -.0002(11) -.0080(11) -.0043(10) C6 .0400(12) .0407(12) .0281(10) -.0053(9) -.0042(9) -.0004(9) C7 .0335(11) .0381(11) .0301(11) -.0033(9) -.0021(8) -.0034(9) C8 .0699(17) .0446(13) .0325(12) -.0021(12) .0037(11) -.0107(10) C9 .0453(13) .0420(12) .0265(10) -.0059(10) -.0037(9) .0013(9) C10 .0450(13) .0345(11) .0331(11) -.0026(9) -.0033(9) .0022(9) C11 .0356(11) .0365(11) .0303(11) -.0048(9) -.0003(9) -.0047(9) C12 .0337(11) .0366(11) .0286(10) -.0029(9) -.0016(8) -.0021(8) C13 .0467(13) .0347(11) .0293(11) -.0034(9) .0012(9) -.0036(9) C14 .0443(13) .0432(12) .0275(11) -.0052(10) -.0015(9) -.0057(9) C15 .0764(19) .0522(15) .0410(14) .0050(13) .0075(13) -.0133(12) C16 .111(3) .0535(15) .0343(14) .0040(16) -.0050(15) .0108(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 Br1A C2 . 1.888(3) yes Br1B C4 . 1.620(13) yes O1 C3 . 1.357(3) yes O1A C1A . 1.426(4) yes O2 C14 . 1.348(3) yes O2 C15 . 1.432(3) yes O3 C9 . 1.349(3) yes O3 C16 . 1.437(3) yes N1 C7 . 1.340(3) yes N1 C6 . 1.425(3) yes N2 C8 . 1.313(3) yes N2 C7 . 1.341(3) yes N3 C8 . 1.324(3) yes N3 C11 . 1.372(3) yes C1 C2 . 1.386(3) no C1 C6 . 1.391(3) no C2 C3 . 1.386(4) no C3 C4 . 1.384(4) no C4 C5 . 1.377(3) no C5 C6 . 1.395(3) no C7 C12 . 1.438(3) yes C9 C10 . 1.358(3) yes C9 C14 . 1.427(3) yes C10 C11 . 1.400(3) yes C11 C12 . 1.399(3) yes C12 C13 . 1.416(3) yes C13 C14 . 1.370(3) yes