#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011389.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_2011389 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1282 _journal_page_last 1283 _publ_section_title ; An inhibitor of Janus Kinase 3: 4-(4'-hydroxyphenylamino)-6,7-dimethoxyquinazolin-1-ium chloride methanol solvate ; _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 'Sudbeck, Elise A.' 'Jennissen, Jason D.' 'Liu, Xing-Ping' 'Uckun, Fatih M.' _chemical_formula_moiety 'C16 H16 N3 O3 1+, Cl 1-, CH4 O' _chemical_formula_sum 'C17 H20 Cl N3 O4' _chemical_formula_weight 365.81 _chemical_melting_point "245-248\%C" _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 7.4128(7) _cell_length_b 10.7752(10) _cell_length_c 22.337(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.538(2) _cell_angle_gamma 90.00 _cell_volume 1768.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 297(2) _exptl_crystal_density_diffrn 1.374 _diffrn_ambient_temperature 297(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 .52383(11) .62330(7) .19676(3) .0574(3) Uani d . 1 . . Cl O1 .0122(3) -.26977(16) .40580(8) .0491(5) Uani d . 1 . . O N1 .3539(3) .03508(19) .58342(10) .0393(5) Uani d . 1 . . N H1 .376(3) .011(2) .6238(12) .047(8) Uiso d . 1 . . H O2 .0802(2) -.35313(15) .51354(8) .0440(5) Uani d . 1 . . O C2 .4062(4) .1486(2) .57080(12) .0429(7) Uani d . 1 . . C H2 .4627 .1959 .6027 .051 Uiso calc R 1 . . H O3 .4681(3) .64338(16) .32994(8) .0616(6) Uani d . 1 . . O H3 .4754 .6383 .2937 .074 Uiso calc R 1 . . H N3 .3850(3) .19951(19) .51742(9) .0405(5) Uani d . 1 . . N O4 .9139(3) .5371(2) .20208(9) .0689(6) Uani d . 1 . . O H26 .8101 .5608 .2048 .083 Uiso calc R 1 . . H N4 .2750(3) .18402(19) .41662(10) .0395(5) Uani d . 1 . . N H4 .211(4) .145(2) .3866(12) .044(8) Uiso d . 1 . . H C4 .2978(3) .1321(2) .47112(11) .0347(6) Uani d . 1 . . C C5 .1492(3) -.0703(2) .43343(11) .0353(6) Uani d . 1 . . C H5 .1254 -.0404 .3941 .042 Uiso calc R 1 . . H C6 .0990(3) -.1886(2) .44617(11) .0360(6) Uani d . 1 . . C C7 .1341(3) -.2351(2) .50644(11) .0343(6) Uani d . 1 . . C C8 .2178(3) -.1611(2) .55155(11) .0364(6) Uani d . 1 . . C H8 .2411 -.1910 .5909 .044 Uiso calc R 1 . . H C9 .2680(3) -.0403(2) .53817(10) .0328(6) Uani d . 1 . . C C10 .2371(3) .0070(2) .47959(11) .0321(6) Uani d . 1 . . C C11 .3347(3) .3031(2) .39844(11) .0348(6) Uani d . 1 . . C C12 .3854(4) .3097(2) .34094(11) .0413(6) Uani d . 1 . . C H12 .3884 .2379 .3180 .050 Uiso calc R 1 . . H C13 .4315(4) .4224(2) .31758(11) .0429(7) Uani d . 1 . . C H13 .4645 .4266 .2789 .052 Uiso calc R 1 . . H C14 .4285(4) .5286(2) .35173(11) .0403(6) Uani d . 1 . . C C15 .3821(4) .5219(2) .40931(12) .0425(7) Uani d . 1 . . C H15 .3829 .5936 .4325 .051 Uiso calc R 1 . . H C16 .3346(4) .4102(2) .43303(12) .0409(6) Uani d . 1 . . C H16 .3026 .4066 .4719 .049 Uiso calc R 1 . . H C17 -.0109(5) -.2350(3) .34362(12) .0655(9) Uani d . 1 . . C H19 -.0816 -.2970 .3203 .098 Uiso calc R 1 . . H H18 .1061 -.2279 .3299 .098 Uiso calc R 1 . . H H17 -.0728 -.1566 .3389 .098 Uiso calc R 1 . . H C18 .1278(4) -.4089(2) .57202(12) .0518(8) Uani d . 1 . . C H22 .0917 -.4946 .5704 .078 Uiso calc R 1 . . H H21 .0664 -.3661 .6012 .078 Uiso calc R 1 . . H H20 .2569 -.4034 .5835 .078 Uiso calc R 1 . . H C20 .9658(8) .4476(4) .24667(19) .1060(15) Uani d . 1 . . C H25 1.0956 .4375 .2514 .23(3) Uiso calc R 1 . . H H24 .9085 .3699 .2348 .22(3) Uiso calc R 1 . . H H23 .9289 .4740 .2843 .24(3) 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 .0729(6) .0585(5) .0396(4) .0129(4) .0023(3) .0048(3) O1 .0663(13) .0346(11) .0434(11) -.0119(9) -.0042(9) -.0042(8) N1 .0491(14) .0325(13) .0356(13) -.0049(10) .0031(10) -.0044(10) O2 .0541(12) .0287(10) .0474(11) -.0091(8) -.0002(9) .0028(8) C2 .0500(17) .0341(16) .0439(16) -.0071(13) .0030(13) -.0107(12) O3 .1116(19) .0324(11) .0422(11) -.0181(11) .0155(11) -.0015(8) N3 .0469(14) .0329(12) .0406(13) -.0083(10) .0018(10) -.0052(10) O4 .0756(16) .0705(16) .0584(13) .0149(12) .0003(11) .0030(11) N4 .0513(15) .0276(12) .0378(13) -.0081(10) -.0006(11) -.0022(10) C4 .0336(14) .0296(14) .0414(15) .0003(11) .0066(11) -.0023(12) C5 .0406(16) .0300(14) .0344(14) -.0009(11) .0022(12) -.0011(11) C6 .0374(15) .0295(14) .0402(14) -.0010(12) .0012(11) -.0071(12) C7 .0319(14) .0271(14) .0445(15) -.0012(11) .0073(11) -.0008(11) C8 .0399(15) .0327(14) .0369(14) .0007(11) .0065(12) .0016(11) C9 .0318(14) .0314(14) .0356(14) -.0013(11) .0062(11) -.0048(11) C10 .0309(13) .0266(13) .0391(14) -.0002(11) .0061(11) -.0013(11) C11 .0377(15) .0235(13) .0426(15) -.0025(11) .0033(11) .0003(11) C12 .0532(17) .0290(14) .0408(15) -.0008(12) .0031(12) -.0066(12) C13 .0598(19) .0322(15) .0372(15) -.0063(13) .0080(13) -.0025(12) C14 .0511(17) .0268(14) .0418(15) -.0053(12) .0017(12) .0003(11) C15 .0565(18) .0257(14) .0457(16) -.0020(13) .0082(13) -.0071(12) C16 .0479(16) .0315(15) .0445(15) .0006(12) .0111(12) -.0027(12) C17 .097(3) .0485(19) .0452(18) -.0110(17) -.0114(16) -.0070(14) C18 .060(2) .0354(16) .0578(18) -.0065(14) -.0003(15) .0131(13) C20 .148(5) .085(3) .075(3) .043(3) -.023(3) .013(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 O1 C6 . 1.357(3) no O1 C17 . 1.427(3) no N1 C2 . 1.324(3) no N1 C9 . 1.385(3) no O2 C7 . 1.349(3) no O2 C18 . 1.439(3) no N3 C2 . 1.303(3) yes N3 C4 . 1.356(3) yes O3 C14 . 1.375(3) yes O4 C20 . 1.404(4) yes N4 C4 . 1.330(3) yes N4 C11 . 1.433(3) yes C4 C10 . 1.442(3) no C5 C6 . 1.368(3) no C5 C10 . 1.416(3) no C6 C7 . 1.428(3) no C7 C8 . 1.368(3) no C8 C9 . 1.397(3) no C9 C10 . 1.395(3) no C11 C12 . 1.386(3) no C11 C16 . 1.389(3) no C12 C13 . 1.383(3) no C13 C14 . 1.377(3) no C14 C15 . 1.376(4) no C15 C16 . 1.380(3) no