#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200183.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_2200183 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o187 _journal_page_last o188 _publ_section_title ; 6-(2-Hydroxybenzoyl)-2-phenylpyrazolo[1,5-a]pyrimidine ; loop_ _publ_author_name 'Quesada, Antonio' 'Cannon, Debbie' 'Quiroga, Jairo' "Mej\'ia, Diana" 'Insuasty, Braulio' 'Abonia, Rodrigo' 'Cobo, Justo' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Low, John Nicolson' _chemical_formula_moiety 'C19 H13 N3 O2' _chemical_formula_sum 'C19 H13 N3 O2' _chemical_formula_weight 315.32 _chemical_melting_point '590' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 5.6606(2) _cell_length_b 11.7048(5) _cell_length_c 21.6815(10) _cell_angle_alpha 90.00 _cell_angle_beta 94.7970(15) _cell_angle_gamma 90.00 _cell_volume 1431.50(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.463 _diffrn_ambient_temperature 150.0(10) 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 N1 .8503(2) -.07565(12) .40296(6) .0266(3) Uani d . 1 . . N C2 1.0571(3) -.09435(14) .43675(7) .0259(4) Uani d . 1 . . C C21 1.0833(3) -.19334(14) .47804(7) .0263(4) Uani d . 1 . . C C22 .9007(3) -.27172(15) .48181(7) .0298(4) Uani d . 1 . . C C23 .9261(3) -.36321(16) .52165(8) .0335(4) Uani d . 1 . . C C24 1.1334(3) -.37829(16) .55898(8) .0342(4) Uani d . 1 . . C C25 1.3157(3) -.30119(16) .55611(8) .0347(4) Uani d . 1 . . C C26 1.2923(3) -.20985(16) .51590(7) .0317(4) Uani d . 1 . . C C3 1.2266(3) -.01047(14) .42730(7) .0265(4) Uani d . 1 . . C C3A 1.1175(3) .06478(14) .38585(7) .0245(4) Uani d . 1 . . C N4 1.1882(2) .16338(12) .36037(6) .0290(3) Uani d . 1 . . N C5 1.0311(3) .21521(15) .32270(7) .0276(4) Uani d . 1 . . C C6 .7988(3) .17334(14) .30481(7) .0260(4) Uani d . 1 . . C C67 .6385(3) .24735(15) .26531(7) .0273(4) Uani d . 1 . . C O61 .6629(2) .35226(10) .27246(6) .0374(3) Uani d . 1 . . O C61 .4552(3) .20198(14) .22000(7) .0252(4) Uani d . 1 . . C C62 .2709(3) .27456(14) .19630(7) .0256(4) Uani d . 1 . . C O62 .2589(2) .38546(10) .21305(5) .0320(3) Uani d . 1 . . O C63 .0882(3) .23229(15) .15627(7) .0317(4) Uani d . 1 . . C C64 .0907(3) .12000(16) .13801(8) .0348(4) Uani d . 1 . . C C65 .2743(3) .04757(16) .15900(7) .0326(4) Uani d . 1 . . C C66 .4545(3) .08862(15) .19963(7) .0288(4) Uani d . 1 . . C C7 .7311(3) .07319(14) .33052(7) .0251(4) Uani d . 1 . . C N7A .8902(2) .02183(12) .37149(6) .0240(3) Uani d . 1 . . N H22 .7566 -.2620 .4566 .036 Uiso calc R 1 . . H H23 .8001 -.4164 .5235 .040 Uiso calc R 1 . . H H24 1.1501 -.4415 .5865 .041 Uiso calc R 1 . . H H25 1.4583 -.3109 .5819 .042 Uiso calc R 1 . . H H26 1.4199 -.1576 .5139 .038 Uiso calc R 1 . . H H3 1.3845 -.0066 .4458 .032 Uiso calc R 1 . . H H5 1.0749 .2863 .3059 .033 Uiso calc R 1 . . H H62 .4183 .4016 .2377 .038 Uiso d R 1 . . H H63 -.0386 .2809 .1415 .038 Uiso calc R 1 . . H H64 -.0352 .0914 .1106 .042 Uiso calc R 1 . . H H65 .2757 -.0296 .1455 .039 Uiso calc R 1 . . H H66 .5802 .0391 .2140 .035 Uiso calc R 1 . . H H7 .5789 .0411 .3201 .030 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 N1 .0244(7) .0275(8) .0274(7) -.0009(5) -.0015(5) .0010(6) C2 .0239(9) .0311(10) .0225(8) .0026(7) -.0003(6) -.0070(7) C21 .0257(8) .0311(10) .0217(8) .0038(7) .0003(6) -.0054(7) C22 .0261(9) .0357(11) .0266(8) .0010(7) -.0036(6) -.0023(7) C23 .0333(9) .0343(11) .0326(9) .0003(7) .0004(7) .0008(8) C24 .0392(10) .0338(11) .0293(9) .0092(8) .0015(7) .0027(8) C25 .0311(9) .0407(11) .0312(9) .0079(8) -.0046(7) -.0020(8) C26 .0252(9) .0369(11) .0321(9) .0027(7) -.0032(7) -.0045(8) C3 .0205(8) .0336(10) .0247(8) -.0001(7) -.0020(6) -.0041(7) C3A .0173(7) .0324(10) .0239(8) -.0031(6) .0016(6) -.0081(7) N4 .0270(8) .0330(9) .0268(7) -.0033(6) .0007(6) -.0022(6) C5 .0285(9) .0286(10) .0258(8) -.0028(7) .0027(6) -.0041(7) C6 .0269(8) .0283(10) .0224(8) -.0001(7) .0007(6) -.0043(7) C67 .0285(9) .0262(10) .0274(8) -.0015(7) .0038(6) .0003(7) O61 .0395(7) .0268(8) .0443(7) -.0022(5) -.0066(5) -.0002(6) C61 .0284(9) .0250(9) .0223(8) -.0003(7) .0030(6) .0026(7) C62 .0318(9) .0234(9) .0221(8) .0017(7) .0050(6) .0049(7) O62 .0406(7) .0241(7) .0305(6) .0041(5) -.0013(5) .0007(5) C63 .0319(9) .0328(10) .0294(9) .0054(7) -.0038(7) .0036(7) C64 .0389(10) .0333(11) .0303(9) -.0011(8) -.0082(7) .0010(8) C65 .0399(10) .0262(10) .0306(9) .0015(7) -.0039(7) -.0010(7) C66 .0327(9) .0279(10) .0254(8) .0049(7) .0001(7) .0021(7) C7 .0185(8) .0307(10) .0256(8) .0011(6) -.0013(6) -.0048(7) N7A .0198(7) .0271(8) .0244(7) -.0010(5) -.0011(5) -.0031(6) 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 . 1.3459(19) yes N1 N7A . 1.3580(19) yes C2 C3 . 1.400(2) no C2 C21 . 1.464(2) no C21 C22 . 1.389(2) no C21 C26 . 1.396(2) no C22 C23 . 1.376(2) no C22 H22 . .9500 no C23 C24 . 1.380(2) no C23 H23 . .9500 no C24 C25 . 1.376(3) no C24 H24 . .9500 no C25 C26 . 1.379(2) no C25 H25 . .9500 no C26 H26 . .9500 no C3 C3A . 1.368(2) no C3 H3 . .9500 no C3A N4 . 1.354(2) yes C3A N7A . 1.3922(19) yes N4 C5 . 1.306(2) yes C5 C6 . 1.426(2) no C5 H5 . .9500 no C6 C7 . 1.367(2) no C6 C67 . 1.476(2) no C67 O61 . 1.2439(19) no C67 C61 . 1.467(2) no C61 C66 . 1.398(2) no C61 C62 . 1.409(2) no C62 O62 . 1.3512(19) no C62 C63 . 1.385(2) no O62 H62 . 1.0275 no C63 C64 . 1.373(2) no C63 H63 . .9500 no C64 C65 . 1.388(2) no C64 H64 . .9500 no C65 C66 . 1.377(2) no C65 H65 . .9500 no C66 H66 . .9500 no C7 N7A . 1.3519(19) yes C7 H7 . .9500 no