#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008557.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_2008557 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 987 _journal_page_last 990 _publ_section_title ; 1-Acetyl-5-(4-methoxyphenyl)-3-(4-methoxystyryl)-2-pyrazoline and 1-acetyl-5-(2-chlorophenyl)-3-(2-chlorostyryl)-2-pyrazoline ; loop_ _publ_author_name 'R. V. Krishnakumar' 'S. Natarajan' 'V. Vijayabaskar' 'S. Perumal' 'S. Selvaraj' _chemical_formula_sum 'C19 H16 Cl2 N2 O' _chemical_formula_weight 359.24 _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 9.296(2) _cell_length_b 10.524(3) _cell_length_c 11.044(3) _cell_angle_alpha 113.89(2) _cell_angle_beta 100.15(2) _cell_angle_gamma 109.75(2) _cell_volume 866.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.376 _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 Cl1 -.07917(16) .2144(2) .08971(17) .0937(6) Uani d . 1 . . Cl Cl2 .50166(16) -.13170(14) .07679(15) .0746(4) Uani d . 1 . . Cl O1 .3179(4) .7398(4) .3610(3) .0615(9) Uani d . 1 . . O N1 .4362(4) .5833(4) .3361(3) .0434(8) Uani d . 1 . . N N2 .5719(4) .5609(4) .3728(3) .0451(8) Uani d . 1 . . N C1 .5238(5) .4140(5) .3220(4) .0411(10) Uani d . 1 . . C C2 .3429(5) .3168(5) .2452(5) .0487(11) Uani d . 1 . . C C3 .2832(5) .4372(5) .2480(4) .0430(10) Uani d . 1 . . C C4 .4446(5) .7285(5) .3900(4) .0485(11) Uani d . 1 . . C C5 .6088(7) .8633(7) .4805(7) .0613(14) Uani d . 1 . . C C6 .6429(5) .3563(5) .3428(4) .0454(10) Uani d . 1 . . C C7 .6078(5) .2078(5) .2899(4) .0427(10) Uani d . 1 . . C C8 .7253(5) .1469(5) .3073(4) .0394(9) Uani d . 1 . . C C9 .8791(5) .2398(6) .4166(5) .0512(11) Uani d . 1 . . C C10 .9912(6) .1831(6) .4308(5) .0580(13) Uani d . 1 . . C C11 .9525(6) .0331(6) .3366(5) .0586(13) Uani d . 1 . . C C12 .8030(6) -.0616(6) .2289(5) .0543(12) Uani d . 1 . . C C13 .6905(5) -.0057(5) .2149(4) .0447(10) Uani d . 1 . . C C14 .2061(5) .4131(5) .1024(4) .0386(9) Uani d . 1 . . C C15 .0413(5) .3152(5) .0234(5) .0480(11) Uani d . 1 . . C C16 -.0349(6) .2936(6) -.1079(5) .0538(12) Uani d . 1 . . C C17 .0582(6) .3693(6) -.1626(5) .0554(13) Uani d . 1 . . C C18 .2226(6) .4634(6) -.0908(5) .0541(12) Uani d . 1 . . C C19 .2968(5) .4872(5) .0426(5) .0488(11) Uani d . 1 . . C H2A .316(5) .236(5) .152(5) .052(13) Uiso d . 1 . . H H2B .286(5) .246(5) .277(5) .070(14) Uiso d . 1 . . H H3 .208(5) .441(4) .295(4) .043(11) Uiso d . 1 . . H H5A .606(6) .943(6) .494(5) .077(18) Uiso d . 1 . . H H5B .660(9) .867(8) .557(8) .14(3) Uiso d . 1 . . H H5C .700(9) .863(8) .437(8) .14(3) Uiso d . 1 . . H H6 .757(5) .444(4) .402(4) .036(10) Uiso d . 1 . . H H7 .501(5) .131(5) .237(4) .049(12) Uiso d . 1 . . H H9 .909(5) .346(5) .491(4) .050(12) Uiso d . 1 . . H H10 1.094(5) .257(5) .508(5) .057(13) Uiso d . 1 . . H H11 1.025(6) -.008(5) .347(5) .074(15) Uiso d . 1 . . H H12 .778(5) -.157(5) .164(4) .046(12) Uiso d . 1 . . H H16 -.150(5) .220(5) -.160(4) .057(13) Uiso d . 1 . . H H17 .014(5) .352(4) -.247(4) .044(12) Uiso d . 1 . . H H18 .290(6) .524(5) -.124(5) .075(15) Uiso d . 1 . . H H19 .411(4) .557(4) .097(4) .034(10) Uiso d . 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 .0470(7) .1381(14) .1032(12) .0178(8) .0216(7) .0884(11) Cl2 .0611(8) .0502(7) .0811(9) .0188(6) -.0045(6) .0233(7) O1 .067(2) .076(2) .0557(19) .0528(19) .0179(16) .0301(17) N1 .0407(19) .049(2) .0428(19) .0297(17) .0072(15) .0206(17) N2 .0433(19) .056(2) .045(2) .0323(18) .0130(16) .0261(18) C1 .046(2) .054(3) .035(2) .029(2) .0155(19) .027(2) C2 .047(3) .052(3) .054(3) .026(2) .010(2) .032(3) C3 .042(2) .060(3) .043(2) .031(2) .018(2) .031(2) C4 .054(3) .063(3) .040(2) .038(2) .014(2) .026(2) C5 .062(3) .054(3) .070(4) .034(3) .012(3) .031(3) C6 .044(2) .055(3) .045(2) .029(2) .013(2) .027(2) C7 .042(2) .050(3) .043(2) .025(2) .012(2) .027(2) C8 .042(2) .050(2) .040(2) .026(2) .0185(19) .028(2) C9 .052(3) .058(3) .043(3) .032(2) .012(2) .020(2) C10 .049(3) .068(3) .055(3) .036(3) .007(2) .026(3) C11 .059(3) .062(3) .068(3) .043(3) .021(3) .031(3) C12 .063(3) .044(3) .057(3) .031(2) .019(3) .023(2) C13 .046(2) .049(3) .049(3) .026(2) .016(2) .031(2) C14 .041(2) .049(2) .038(2) .029(2) .0157(18) .0252(19) C15 .041(2) .061(3) .056(3) .028(2) .019(2) .038(2) C16 .043(3) .067(3) .049(3) .029(2) .006(2) .028(2) C17 .076(4) .066(3) .036(3) .046(3) .015(3) .027(2) C18 .071(3) .058(3) .050(3) .033(3) .028(3) .036(2) C19 .043(3) .052(3) .053(3) .021(2) .017(2) .029(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 Cl1 C15 . 1.741(4) ? Cl2 C13 . 1.738(4) ? O1 C4 . 1.224(5) ? N1 C4 . 1.364(5) ? N1 N2 . 1.382(4) ? N1 C3 . 1.470(5) ? N2 C1 . 1.284(5) ? C1 C6 . 1.458(5) ? C1 C2 . 1.493(6) ? C2 C3 . 1.537(6) ? C2 H2A . .95(4) ? C2 H2B . .99(5) ? C3 C14 . 1.519(5) ? C3 H3 . .95(4) ? C4 C5 . 1.482(7) ? C5 H5A . .80(5) ? C5 H5B . .87(7) ? C5 H5C . 1.05(8) ? C6 C7 . 1.319(6) ? C6 H6 . 1.00(4) ? C7 C8 . 1.463(5) ? C7 H7 . .93(4) ? C8 C13 . 1.389(5) ? C8 C9 . 1.397(6) ? C9 C10 . 1.381(6) ? C9 H9 . .99(4) ? C10 C11 . 1.363(7) ? C10 H10 . .96(4) ? C11 C12 . 1.366(6) ? C11 H11 . .93(5) ? C12 C13 . 1.377(6) ? C12 H12 . .88(4) ? C14 C15 . 1.381(5) ? C14 C19 . 1.387(6) ? C15 C16 . 1.385(6) ? C16 C17 . 1.364(7) ? C16 H16 . .97(4) ? C17 C18 . 1.365(7) ? C17 H17 . .87(4) ? C18 C19 . 1.391(6) ? C18 H18 . .96(5) ? C19 H19 . .96(4) ? _cod_database_code 2008557