#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200310.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_2200310 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o474 _journal_page_last o476 _publ_section_title ; 1-(2,4-Dinitrophenyl)-3-(2-hydroxy-5-methylphenyl)pyrazole-4-carboxaldehyde ; loop_ _publ_author_name 'Jeyakanthan, J.' 'Velmurugan, D.' 'Selvi, S.' 'Perumal, P. T.' _chemical_formula_moiety 'C17 H12 N4 O6' _chemical_formula_sum 'C17 H12 N4 O6' _chemical_formula_iupac 'C17 H12 N4 O6' _chemical_formula_weight 368.31 _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 8.411(2) _cell_length_b 9.617(3) _cell_length_c 10.538(3) _cell_angle_alpha 102.62(2) _cell_angle_beta 91.23(2) _cell_angle_gamma 102.94(2) _cell_volume 808.5(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.513 _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_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 .0068(2) .6797(2) .9573(2) .0580(6) Uani d . 1 . . N N2 .1554(2) .7008(2) .9047(2) .0567(6) Uani d . 1 . . N N3 .3091(4) .2692(3) .5045(3) .0797(7) Uani d . 1 . . N N4 -.1040(3) .4938(4) .7176(3) .0821(8) Uani d . 1 . . N O1 .3816(2) 1.1051(2) 1.1384(2) .0836(7) Uani d . 1 . . O O2 -.3074(2) .5996(2) .9783(2) .0871(7) Uani d . 1 . . O H2 -.2182 .5900 .9529 .131 Uiso calc R 1 . . H O3 .4517(3) .2780(3) .4849(3) .1106(9) Uani d . 1 . . O O4 .1970(4) .1695(3) .4472(2) .1036(8) Uani d . 1 . . O O5 -.1391(3) .6027(4) .6960(2) .1128(10) Uani d . 1 . . O O6 -.1996(3) .3875(3) .7366(4) .1385(13) Uani d . 1 . . O C1 .1903(3) .5938(3) .8017(3) .0553(6) Uani d . 1 . . C C2 .3525(3) .5888(3) .7852(3) .0668(7) Uani d . 1 . . C H2A .4351 .6561 .8412 .080 Uiso calc R 1 . . H C3 .3918(3) .4848(3) .6864(3) .0698(8) Uani d . 1 . . C H3 .5007 .4839 .6735 .084 Uiso calc R 1 . . H C4 .2691(3) .3833(3) .6077(3) .0644(7) Uani d . 1 . . C C5 .1082(3) .3833(3) .6222(3) .0667(7) Uani d . 1 . . C H5 .0261 .3119 .5691 .080 Uiso calc R 1 . . H C6 .0704(3) .4911(3) .7168(3) .0595(7) Uani d . 1 . . C C1' -.1336(3) .8160(3) 1.1204(2) .0546(6) Uani d . 1 . . C C2' -.2859(3) .7197(3) 1.0785(3) .0635(7) Uani d . 1 . . C C3' -.4242(3) .7448(3) 1.1392(3) .0739(8) Uani d . 1 . . C H3' -.5249 .6803 1.1108 .089 Uiso calc R 1 . . H C4' -.4148(3) .8627(4) 1.2399(3) .0747(8) Uani d . 1 . . C H4' -.5098 .8791 1.2778 .090 Uiso calc R 1 . . H C5' -.2662(4) .9587(3) 1.2871(3) .0733(8) Uani d . 1 . . C C6' -.1278(3) .9316(3) 1.2274(3) .0684(8) Uani d . 1 . . C H6' -.0267 .9931 1.2602 .082 Uiso calc R 1 . . H C7' -.2548(5) 1.0892(4) 1.4002(4) .1107(14) Uani d . 1 . . C H7'1 -.2309 1.0630 1.4801 .166 Uiso calc R 1 . . H H7'2 -.3570 1.1181 1.4036 .166 Uiso calc R 1 . . H H7'3 -.1693 1.1692 1.3886 .166 Uiso calc R 1 . . H C3A .2537(3) .8304(3) .9633(3) .0574(6) Uani d . 1 . . C H3A .3600 .8668 .9436 .069 Uiso calc R 1 . . H C4A .1693(3) .8995(3) 1.0573(2) .0536(6) Uani d . 1 . . C C5A .0127(3) .8001(3) 1.0495(2) .0515(6) Uani d . 1 . . C C6A .2388(3) 1.0472(3) 1.1340(3) .0694(8) Uani d . 1 . . C H6A .1699 1.0987 1.1814 .083 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 .0420(10) .0565(11) .0688(14) .0089(8) .0132(9) .0019(10) N2 .0425(10) .0540(11) .0667(13) .0091(8) .0126(9) .0008(10) N3 .0863(18) .0889(19) .0686(17) .0394(16) .0201(14) .0068(15) N4 .0536(14) .102(2) .0751(18) .0212(14) .0030(11) -.0158(15) O1 .0615(11) .0693(12) .0985(16) -.0086(9) .0191(10) -.0029(11) O2 .0551(11) .0953(15) .0810(14) -.0109(10) .0158(10) -.0145(12) O3 .0986(18) .131(2) .1046(19) .0558(16) .0391(15) -.0010(16) O4 .118(2) .0959(17) .0827(17) .0339(16) .0071(14) -.0187(14) O5 .0983(18) .170(3) .0892(18) .0804(19) .0040(13) .0204(18) O6 .0572(13) .113(2) .201(3) -.0105(14) .0294(17) -.027(2) C1 .0469(12) .0535(13) .0616(15) .0128(10) .0105(11) .0035(12) C2 .0463(13) .0636(15) .0825(19) .0124(11) .0112(12) -.0003(14) C3 .0517(14) .0713(17) .086(2) .0208(13) .0185(14) .0098(15) C4 .0655(16) .0657(16) .0624(17) .0243(13) .0161(13) .0050(13) C5 .0609(15) .0704(17) .0622(17) .0177(13) .0060(12) -.0010(14) C6 .0454(12) .0663(15) .0609(16) .0146(11) .0067(11) .0004(13) C1' .0442(12) .0568(13) .0590(15) .0093(10) .0113(10) .0075(12) C2' .0486(13) .0728(17) .0617(16) .0062(12) .0083(11) .0076(14) C3' .0458(14) .094(2) .0735(19) .0058(13) .0132(12) .0119(17) C4' .0537(15) .092(2) .084(2) .0256(14) .0225(14) .0230(18) C5' .0617(16) .0675(16) .088(2) .0199(13) .0238(14) .0060(15) C6' .0538(14) .0625(16) .0797(19) .0103(12) .0167(13) -.0008(14) C7' .096(3) .089(2) .129(3) .023(2) .049(2) -.020(2) C3A .0448(12) .0532(13) .0675(16) .0062(10) .0097(11) .0044(12) C4A .0457(12) .0506(13) .0586(15) .0073(10) .0088(10) .0040(11) C5A .0430(11) .0519(13) .0574(15) .0109(9) .0078(10) .0081(11) C6A .0601(15) .0589(15) .0766(19) .0033(12) .0220(13) -.0016(14) 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 C5A . 1.329(3) ? N1 N2 . 1.370(3) ? N2 C3A . 1.341(3) ? N2 C1 . 1.409(3) ? N3 O3 . 1.209(3) ? N3 O4 . 1.220(4) ? N3 C4 . 1.470(3) yes N4 O6 . 1.209(4) ? N4 O5 . 1.214(4) ? N4 C6 . 1.473(3) yes O1 C6A . 1.201(3) ? O2 C2' . 1.359(3) ? O2 H2 . .8200 ? C1 C6 . 1.386(4) ? C1 C2 . 1.389(3) ? C2 C3 . 1.379(4) ? C2 H2A . .9300 ? C3 C4 . 1.366(4) ? C3 H3 . .9300 ? C4 C5 . 1.365(4) ? C5 C6 . 1.371(3) ? C5 H5 . .9300 ? C1' C2' . 1.400(3) ? C1' C6' . 1.391(4) ? C1' C5A . 1.472(3) ? C2' C3' . 1.382(4) ? C3' C4' . 1.360(4) ? C3' H3' . .9300 ? C4' C5' . 1.385(4) ? C4' H4' . .9300 ? C5' C6' . 1.384(4) ? C5' C7' . 1.514(4) ? C6' H6' . .9300 ? C7' H7'1 . .9600 ? C7' H7'2 . .9600 ? C7' H7'3 . .9600 ? C3A C4A . 1.371(3) ? C3A H3A . .9300 ? C4A C5A . 1.433(3) ? C4A C6A . 1.456(3) ? C6A H6A . .9300 ?