#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200176.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_2200176 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o160 _journal_page_last o162 _publ_section_title ; 3,7,7-Trimethyl-4-(\b-naphthyl)-4,7,8,9-tetrahydro-2H-pyrazolo[3,4-b]- quinolin-5(6H)-one ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Cannon, Debbie' 'Quesada, Antonio' 'Quiroga, Jairo' "Mej\'ia, Diana" 'Insuasty, Braulio' 'Abonia, Rodrigo' 'Cobo, Justo' 'Nogueras, Manuel' "S\'anchez, Adolfo" 'Low, John Nicolson' _chemical_formula_moiety 'C23 H23 N3 O' _chemical_formula_sum 'C23 H23 N3 O' _chemical_formula_weight 357.44 _chemical_melting_point 602 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1222(18) _cell_length_b 15.281(3) _cell_length_c 14.346(3) _cell_angle_alpha 90.00 _cell_angle_beta 106.13(3) _cell_angle_gamma 90.00 _cell_volume 1921.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.236 _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 -.08690(15) .49567(8) .87092(9) .0266(3) Uani d . 1 . . N N2 -.14671(14) .50100(8) .77261(9) .0271(3) Uani d . 1 . . N C3 -.11695(17) .43020(10) .72492(11) .0259(4) Uani d . 1 . . C C31 -.1677(2) .42393(12) .61717(11) .0358(4) Uani d . 1 . . C C3A -.03500(17) .37374(10) .79488(11) .0245(3) Uani d . 1 . . C C4 .02769(17) .28315(9) .79326(11) .0236(3) Uani d . 1 . . C C41 -.13242(18) .15730(10) .70697(11) .0275(4) Uani d . 1 . . C C42 -.09687(18) .21414(10) .78258(11) .0250(3) Uani d . 1 . . C C43 -.17867(19) .20933(11) .85316(12) .0310(4) Uani d . 1 . . C C44 -.2933(2) .15026(11) .84482(12) .0338(4) Uani d . 1 . . C C45 -.45556(19) .03165(11) .75382(13) .0362(4) Uani d . 1 . . C C46 -.4903(2) -.02461(11) .67764(13) .0407(5) Uani d . 1 . . C C47 -.4042(2) -.02429(12) .61067(14) .0429(5) Uani d . 1 . . C C48 -.2890(2) .03424(11) .61845(13) .0368(4) Uani d . 1 . . C C48A -.25077(17) .09393(10) .69594(11) .0273(4) Uani d . 1 . . C C44A -.33384(18) .09171(10) .76635(11) .0300(4) Uani d . 1 . . C C4A .15391(17) .27030(9) .88723(10) .0233(3) Uani d . 1 . . C C5 .26617(17) .20408(9) .88870(11) .0240(3) Uani d . 1 . . C O51 .26432(13) .15970(7) .81623(8) .0308(3) Uani d . 1 . . O C6 .39283(18) .19092(10) .98122(11) .0274(4) Uani d . 1 . . C C7 .34492(17) .20762(9) 1.07350(11) .0253(4) Uani d . 1 . . C C71 .48401(19) .20359(11) 1.16209(12) .0330(4) Uani d . 1 . . C C72 .22789(19) .13925(10) 1.08329(12) .0316(4) Uani d . 1 . . C C8 .27666(18) .29944(10) 1.06552(11) .0264(4) Uani d . 1 . . C C8A .16174(17) .31720(9) .96983(11) .0236(3) Uani d . 1 . . C N9 .06635(15) .38529(8) .97054(9) .0262(3) Uani d . 1 . . N C9A -.01999(17) .41768(10) .88167(10) .0240(3) Uani d . 1 . . C H2 -.1995 .5462 .7433 .033 Uiso calc R 1 . . H H31A -.2657 .4541 .5925 .054 Uiso calc R 1 . . H H31B -.1795 .3622 .5979 .054 Uiso calc R 1 . . H H31C -.0914 .4513 .5901 .054 Uiso calc R 1 . . H H4 .0724 .2782 .7372 .028 Uiso calc R 1 . . H H41 -.0768 .1598 .6600 .033 Uiso calc R 1 . . H H43 -.1531 .2479 .9072 .037 Uiso calc R 1 . . H H44 -.3468 .1486 .8929 .041 Uiso calc R 1 . . H H45 -.5139 .0307 .7993 .043 Uiso calc R 1 . . H H46 -.5730 -.0643 .6698 .049 Uiso calc R 1 . . H H47 -.4265 -.0655 .5591 .051 Uiso calc R 1 . . H H48 -.2340 .0348 .5711 .044 Uiso calc R 1 . . H H6A .4783 .2306 .9806 .033 Uiso calc R 1 . . H H6B .4309 .1301 .9827 .033 Uiso calc R 1 . . H H71A .4522 .2144 1.2209 .049 Uiso calc R 1 . . H H71B .5581 .2482 1.1562 .049 Uiso calc R 1 . . H H71C .5311 .1456 1.1660 .049 Uiso calc R 1 . . H H72A .1977 .1504 1.1427 .047 Uiso calc R 1 . . H H72B .2730 .0807 1.0865 .047 Uiso calc R 1 . . H H72C .1379 .1428 1.0270 .047 Uiso calc R 1 . . H H8A .2270 .3077 1.1181 .032 Uiso calc R 1 . . H H8B .3602 .3428 1.0753 .032 Uiso calc R 1 . . H H9 .0594 .4082 1.0255 .031 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 .0290(7) .0236(7) .0251(7) .0037(6) .0042(6) .0018(6) N2 .0272(7) .0246(7) .0268(7) .0048(6) .0030(6) .0038(6) C3 .0245(8) .0269(8) .0265(8) -.0006(7) .0070(7) .0026(7) C31 .0367(10) .0407(10) .0266(8) .0049(8) .0033(7) .0026(8) C3A .0241(8) .0238(8) .0251(8) .0002(6) .0063(6) .0001(7) C4 .0263(8) .0236(8) .0211(7) .0001(6) .0071(6) -.0024(6) C41 .0247(9) .0287(8) .0283(8) .0041(7) .0060(7) -.0029(7) C42 .0252(8) .0216(8) .0250(7) .0043(6) .0018(6) -.0002(6) C43 .0341(10) .0308(8) .0272(8) -.0019(7) .0068(7) -.0029(7) C44 .0347(10) .0373(9) .0311(9) .0001(8) .0119(7) .0027(8) C45 .0282(10) .0323(9) .0448(10) -.0007(7) .0046(8) .0083(8) C46 .0312(10) .0282(9) .0536(11) -.0042(8) -.0033(9) .0058(9) C47 .0374(11) .0304(9) .0509(11) .0000(8) -.0044(9) -.0091(9) C48 .0324(10) .0334(9) .0409(10) .0030(8) .0038(8) -.0090(8) C48A .0228(8) .0229(8) .0320(8) .0048(6) .0007(7) -.0011(7) C44A .0266(9) .0251(8) .0335(9) .0053(7) .0006(7) .0049(7) C4A .0245(8) .0201(7) .0252(8) -.0017(6) .0067(6) -.0008(7) C5 .0250(8) .0201(7) .0285(8) -.0043(6) .0100(7) -.0024(7) O51 .0326(7) .0265(6) .0344(6) -.0002(5) .0112(5) -.0097(5) C6 .0234(9) .0242(8) .0345(9) .0006(6) .0077(7) -.0016(7) C7 .0244(9) .0221(8) .0281(8) .0016(6) .0050(7) .0003(7) C71 .0312(10) .0309(9) .0331(9) .0023(7) .0027(7) .0012(8) C72 .0321(9) .0271(8) .0352(9) -.0003(7) .0086(7) .0027(7) C8 .0301(9) .0225(8) .0244(8) .0014(6) .0042(7) -.0017(7) C8A .0270(9) .0184(7) .0253(8) -.0011(6) .0070(7) .0001(6) N9 .0340(8) .0228(6) .0211(6) .0068(6) .0066(6) -.0006(5) C9A .0261(8) .0207(7) .0248(8) .0010(6) .0063(6) .0010(7) 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 C9A . 1.328(2) yes N1 N2 . 1.366(2) yes N2 C3 . 1.347(2) yes N2 H2 . .8800 no C3 C3A . 1.376(2) no C3 C31 . 1.488(2) no C31 H31A . .9800 no C31 H31B . .9800 no C31 H31C . .9800 no C3A C9A . 1.387(2) no C3A C4 . 1.500(2) no C4 C4A . 1.523(2) no C4 C42 . 1.526(2) no C4 H4 . 1.0000 no C41 C42 . 1.357(2) no C41 C48A . 1.426(2) no C41 H41 . .9500 no C42 C43 . 1.417(2) no C43 C44 . 1.361(2) no C43 H43 . .9500 no C44 C44A . 1.405(2) no C44 H44 . .9500 no C45 C46 . 1.357(2) no C45 C44A . 1.413(2) no C45 H45 . .9500 no C46 C47 . 1.400(3) no C46 H46 . .9500 no C47 C48 . 1.361(2) no C47 H47 . .9500 no C48 C48A . 1.405(2) no C48 H48 . .9500 no C48A C44A . 1.422(2) no C4A C8A . 1.370(2) no C4A C5 . 1.436(2) no C5 O51 . 1.2374(18) no C5 C6 . 1.512(2) no C6 C7 . 1.526(2) no C6 H6A . .9900 no C6 H6B . .9900 no C7 C8 . 1.526(2) no C7 C71 . 1.527(2) no C7 C72 . 1.528(2) no C71 H71A . .9800 no C71 H71B . .9800 no C71 H71C . .9800 no C72 H72A . .9800 no C72 H72B . .9800 no C72 H72C . .9800 no C8 C8A . 1.502(2) no C8 H8A . .9900 no C8 H8B . .9900 no C8A N9 . 1.358(2) yes N9 C9A . 1.390(2) yes N9 H9 . .8800 no _cod_database_code 2200176