#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011584.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_2011584 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1361 _journal_page_last 1363 _publ_section_title ; Disappearance of intramolecular stacking due to one atom movement or increment of a "propylene linker" in pyrazolo[3,4-d]pyrimidine-based flexible models ; _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 'Maulik, Prakas R.' 'Avasthi, Kamlakar' 'Sarkhel, Sanjay' 'Chandra, Tilak' 'Rawat, Diwan S.' 'Logsdon, Brad' 'Jacobson, Robert A.' _chemical_name_common Pyrazolo[3,4-d]pyrimidine _chemical_formula_sum 'C17 H20 N8 S4' _chemical_formula_weight 464.65 _chemical_melting_point 180 _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 7.620(2) _cell_length_b 10.411(2) _cell_length_c 26.813(5) _cell_angle_alpha 90.00 _cell_angle_beta 97.92(2) _cell_angle_gamma 90.00 _cell_volume 2106.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.465 _diffrn_ambient_temperature 293(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 N1 .6765(3) .7323(2) .27058(10) .0567(6) Uani d . 1 . N N2 .6687(3) .6147(2) .24806(9) .0546(6) Uani d . 1 . N C3 .6296(4) .5188(3) .27724(11) .0552(7) Uani d . 1 . C H3 .6191(4) .4323(3) .26873(11) .066 Uiso calc R 1 . H C3A .6076(4) .5743(3) .32313(11) .0519(6) Uani d . 1 . C C4 .5678(4) .5361(3) .37090(11) .0546(7) Uani d . 1 . C S4 .52861(13) .37328(8) .38199(3) .0668(3) Uani d . 1 . S CS4 .5173(7) .3728(4) .44831(14) .0915(13) Uani d . 1 . C HS4A .476(4) .2907(12) .4580(3) .137 Uiso calc R 1 . H HS4B .437(4) .439(2) .4561(2) .137 Uiso calc R 1 . H HS4C .6330(11) .389(3) .46636(14) .137 Uiso calc R 1 . H N5 .5591(4) .6212(3) .40670(9) .0586(6) Uani d . 1 . N C6 .5897(4) .7470(3) .39526(12) .0571(7) Uani d . 1 . C S6 .57146(15) .84538(9) .44724(3) .0769(3) Uani d . 1 . S CS6 .5919(6) 1.0034(4) .4224(2) .0850(11) Uani d . 1 . C HS6A .7103(13) 1.0157(11) .4148(11) .128 Uiso calc R 1 . H HS6B .567(4) 1.0659(4) .4467(5) .128 Uiso calc R 1 . H HS6C .509(3) 1.0134(11) .3921(7) .128 Uiso calc R 1 . H N7 .6293(3) .7968(2) .35316(9) .0562(6) Uani d . 1 . N C7A .6375(4) .7067(3) .31652(11) .0517(6) Uani d . 1 . C N1' .3980(3) .5145(2) .11726(9) .0553(6) Uani d . 1 . N N2' .4251(4) .5241(3) .06768(9) .0641(7) Uani d . 1 . N C3' .4362(5) .4053(3) .05171(11) .0626(8) Uani d . 1 . C H3' .4538(5) .3832(3) .01917(11) .075 Uiso calc R 1 . H C3'A .4178(4) .3152(3) .09027(10) .0522(6) Uani d . 1 . C C4' .4195(4) .1828(3) .09828(10) .0505(6) Uani d . 1 . C S4' .44824(14) .08063(8) .04922(3) .0700(3) Uani d . 1 . S CS4' .4605(6) -.0718(3) .07966(14) .0786(10) Uani d . 1 . C HS4D .5710(18) -.0788(12) .1015(9) .118 Uiso calc R 1 . H HS4E .453(4) -.1387(3) .0548(2) .118 Uiso calc R 1 . H HS4F .364(2) -.0802(12) .0991(9) .118 Uiso calc R 1 . H N5' .3991(3) .1360(2) .14339(8) .0519(6) Uani d . 1 . N C6' .3743(4) .2208(3) .18009(10) .0506(6) Uani d . 1 . C S6' .34088(11) .15980(7) .23887(3) .0592(3) Uani d . 1 . S CS6' .3691(5) -.0101(3) .23178(13) .0671(8) Uani d . 1 . C HS6D .348(4) -.0531(4) .2620(4) .101 Uiso calc R 1 . H HS6E .4878(11) -.0275(4) .2255(10) .101 Uiso calc R 1 . H HS6F .287(2) -.0407(5) .2040(6) .101 Uiso calc R 1 . H N7' .3715(3) .3477(2) .17775(9) .0521(6) Uani d . 1 . N C7'A .3946(4) .3903(3) .13179(10) .0505(6) Uani d . 1 . C C8 .7079(4) .6063(3) .19635(11) .0606(7) Uani d . 1 . C H8A .7015(4) .5172(3) .18565(11) .073 Uiso calc R 1 . H H8B .8277(4) .6364(3) .19510(11) .073 Uiso calc R 1 . H C9 .5800(4) .6852(3) .16051(11) .0591(7) Uani d . 1 . C H9A .5692(4) .7696(3) .17511(11) .071 Uiso calc R 1 . H H9B .6297(4) .6966(3) .12940(11) .071 Uiso calc R 1 . H C10 .3986(4) .6287(3) .14827(12) .0600(8) Uani d . 1 . C H10A .3537(4) .6070(3) .17934(12) .072 Uiso calc R 1 . H H10B .3200(4) .6923(3) .13074(12) .072 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 .078(2) .0427(12) .0505(13) -.0017(11) .0118(11) -.0015(10) N2 .0745(15) .0433(12) .0470(13) .0038(11) .0115(11) -.0036(10) C3 .073(2) .0432(14) .0488(15) .0018(13) .0060(13) -.0006(12) C3A .063(2) .0458(15) .0463(14) .0005(12) .0051(12) .0002(11) C4 .063(2) .050(2) .050(2) -.0019(13) .0050(12) .0020(12) S4 .0962(6) .0473(5) .0581(5) -.0031(4) .0150(4) .0050(3) CS4 .142(4) .079(3) .055(2) -.008(2) .016(2) .016(2) N5 .074(2) .0537(14) .0487(13) -.0033(12) .0112(11) -.0025(11) C6 .068(2) .052(2) .052(2) -.0037(13) .0099(13) -.0053(13) S6 .1145(8) .0630(6) .0581(5) -.0143(5) .0293(5) -.0147(4) CS6 .121(3) .056(2) .082(2) -.009(2) .029(2) -.014(2) N7 .0728(15) .0464(13) .0503(13) -.0019(11) .0118(11) -.0058(11) C7A .060(2) .0452(15) .0499(15) -.0013(12) .0082(12) -.0018(12) N1' .075(2) .0464(13) .0457(12) -.0013(11) .0110(11) .0057(10) N2' .098(2) .0514(14) .0431(13) -.0026(13) .0110(13) .0074(11) C3' .095(2) .054(2) .0391(14) -.006(2) .0089(14) .0025(12) C3'A .070(2) .0463(15) .0404(13) -.0007(12) .0081(12) .0034(11) C4' .066(2) .0481(15) .0384(13) -.0036(12) .0094(11) .0003(11) S4' .1196(8) .0501(5) .0433(4) .0001(4) .0217(4) -.0020(3) CS4' .123(3) .053(2) .066(2) .002(2) .034(2) .002(2) N5' .0686(14) .0491(13) .0392(12) -.0038(11) .0117(10) .0003(10) C6' .0591(15) .051(2) .0419(14) -.0044(12) .0099(11) .0046(11) S6' .0832(5) .0554(5) .0419(4) .0003(4) .0195(3) .0077(3) CS6' .093(2) .053(2) .059(2) -.001(2) .022(2) .0131(14) N7' .0699(15) .0465(13) .0418(12) .0016(11) .0145(10) .0033(9) C7'A .064(2) .0465(14) .0411(13) .0025(12) .0066(11) .0034(11) C8 .079(2) .057(2) .047(2) .0041(15) .0140(14) -.0043(13) C9 .092(2) .0400(14) .048(2) -.0001(14) .0184(14) .0036(12) C10 .081(2) .046(2) .055(2) .0105(14) .0164(14) .0041(13) 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 C7A . 1.333(4) ? N1 N2 . 1.363(3) ? N2 C3 . 1.327(4) ? N2 C8 . 1.461(4) ? C3 C3A . 1.390(4) ? C3 H3 . .93 ? C3A C7A . 1.412(4) ? C3A C4 . 1.413(4) ? C4 N5 . 1.315(4) ? C4 S4 . 1.754(3) ? S4 CS4 . 1.792(4) ? CS4 HS4A . .96 ? CS4 HS4B . .96 ? CS4 HS4C . .96 ? N5 C6 . 1.372(4) ? C6 N7 . 1.314(4) ? C6 S6 . 1.750(3) ? S6 CS6 . 1.790(4) ? CS6 HS6A . .96 ? CS6 HS6B . .96 ? CS6 HS6C . .96 ? N7 C7A . 1.366(4) ? N1' C7'A . 1.352(4) ? N1' N2' . 1.377(3) ? N1' C10 . 1.450(4) ? N2' C3' . 1.315(4) ? C3' C3'A . 1.417(4) ? C3' H3' . .93 ? C3'A C4' . 1.395(4) ? C3'A C7'A . 1.391(4) ? C4' N5' . 1.333(3) ? C4' S4' . 1.729(3) ? S4' CS4' . 1.782(4) ? CS4' HS4D . .96 ? CS4' HS4E . .96 ? CS4' HS4F . .96 ? N5' C6' . 1.355(4) ? C6' N7' . 1.323(4) ? C6' S6' . 1.750(3) ? S6' CS6' . 1.795(3) ? CS6' HS6D . .96 ? CS6' HS6E . .96 ? CS6' HS6F . .96 ? N7' C7'A . 1.344(3) ? C8 C9 . 1.513(4) ? C8 H8A . .97 ? C8 H8B . .97 ? C9 C10 . 1.496(5) ? C9 H9A . .97 ? C9 H9B . .97 ? C10 H10A . .97 ? C10 H10B . .97 ? _cod_database_code 2011584