#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007421.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_2007421 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 976 _journal_page_last 978 _publ_section_title ; Racemic 1-Acetyl-5-phenyl-3-styryl-2-pyrazoline ; loop_ _publ_author_name 'R.V. Krishnakumar' 'S. Natarajan' 'V. Vijayabaskar' 'S. Perumal' _chemical_formula_moiety 'C19 H18 N2 O' _chemical_formula_sum 'C19 H18 N2 O' _chemical_formula_weight 290.35 _chemical_melting_point 126 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 12.704(2) _cell_length_b 15.788(4) _cell_length_c 16.676(2) _cell_angle_alpha 90.00 _cell_angle_beta 107.700(10) _cell_angle_gamma 90.00 _cell_volume 3186.4(10) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.211 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .070 _refine_ls_wR_factor_obs .135 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 O1 .8566(2) .1989(2) .7363(2) .0831(8) Uani d . 1 . O N1 .7881(2) .1019(2) .8038(2) .0572(7) Uani d . 1 . N N2 .7227(2) .0797(2) .8537(2) .0578(7) Uani d . 1 . N C1 .7113(3) -.0014(2) .8501(2) .0544(8) Uani d . 1 . C C2 .7683(3) -.0447(2) .7952(3) .0584(9) Uani d . 1 . C C3 .8274(3) .0284(2) .7653(2) .0570(8) Uani d . 1 . C C4 .8014(3) .1835(2) .7835(2) .0659(9) Uani d . 1 . C C5 .7459(6) .2511(3) .8202(4) .0879(14) Uani d . 1 . C C6 .6479(3) -.0436(2) .8969(2) .0585(9) Uani d . 1 . C C7 .6383(3) -.1270(2) .9021(2) .0586(9) Uani d . 1 . C C8 .5745(3) -.1732(2) .9478(2) .0601(9) Uani d . 1 . C C9 .5020(4) -.1345(3) .9838(3) .0921(15) Uani d . 1 . C C10 .4433(5) -.1809(3) 1.0258(3) .108(2) Uani d . 1 . C C11 .4539(4) -.2669(3) 1.0323(3) .0919(14) Uani d . 1 . C C12 .5244(4) -.3065(3) .9969(3) .0829(12) Uani d . 1 . C C13 .5836(3) -.2607(2) .9547(2) .0674(10) Uani d . 1 . C C14 .9518(3) .0212(2) .7938(2) .0518(8) Uani d . 1 . C C15 1.0096(3) .0075(2) .8765(2) .0636(9) Uani d . 1 . C C16 1.1227(3) -.0013(3) .9027(3) .0819(12) Uani d . 1 . C C17 1.1792(4) .0044(3) .8447(3) .0931(14) Uani d . 1 . C C18 1.1241(4) .0186(4) .7628(4) .110(2) Uani d . 1 . C C19 1.0106(4) .0274(3) .7370(3) .0872(13) Uani d . 1 . C O1' .7729(2) .4922(2) .4546(2) .0810(8) Uani d . 1 . O N1' .6954(2) .3887(2) .5084(2) .0564(7) Uani d . 1 . N N2' .6225(2) .3603(2) .5509(2) .0559(7) Uani d . 1 . N C1' .6388(2) .2804(2) .5644(2) .0527(8) Uani d . 1 . C C2' .7330(3) .2457(3) .5373(3) .0628(10) Uani d . 1 . C C3' .7614(3) .3198(2) .4879(2) .0564(8) Uani d . 1 . C C4' .7092(3) .4722(2) .4942(2) .0617(9) Uani d . 1 . C C5' .6461(4) .5355(3) .5282(4) .0800(12) Uani d . 1 . C C6' .5727(3) .2302(2) .6033(2) .0548(8) Uani d . 1 . C C7' .5792(3) .1461(2) .6084(2) .0545(8) Uani d . 1 . C C8' .5171(2) .0890(2) .6469(2) .0535(8) Uani d . 1 . C C9' .4588(3) .1178(2) .6995(2) .0675(10) Uani d . 1 . C C10' .4030(3) .0618(3) .7354(3) .0850(13) Uani d . 1 . C C11' .4039(3) -.0235(3) .7188(3) .0842(13) Uani d . 1 . C C12' .4607(3) -.0529(3) .6668(3) .0785(12) Uani d . 1 . C C13' .5175(3) .0029(2) .6312(2) .0652(10) Uani d . 1 . C C14' .7323(3) .2994(2) .3957(2) .0544(8) Uani d . 1 . C C15' .8099(4) .2614(2) .3645(3) .0721(11) Uani d . 1 . C C16' .7811(5) .2318(3) .2825(3) .0852(13) Uani d . 1 . C C17' .6755(5) .2409(3) .2310(3) .0875(14) Uani d . 1 . C C18' .5983(4) .2801(3) .2602(3) .0847(13) Uani d . 1 . C C19' .6258(3) .3087(3) .3418(2) .0693(10) Uani d . 1 . C H2A .821(3) -.089(2) .8256(19) .069(10) Uiso d . 1 . H H2B .715(3) -.069(2) .747(2) .080(12) Uiso d . 1 . H H3 .802(2) .0353(17) .7045(19) .057(9) Uiso d . 1 . H H5A .764(5) .300(4) .800(4) .18(3) Uiso d . 1 . H H5B .674(6) .251(4) .802(4) .21(4) Uiso d . 1 . H H5C .761(5) .248(4) .880(4) .18(3) Uiso d . 1 . H H6 .615(3) -.007(2) .927(2) .072(10) Uiso d . 1 . H H7 .678(2) -.1630(18) .8744(17) .055(9) Uiso d . 1 . H H9 .492(3) -.075(2) .977(2) .089(12) Uiso d . 1 . H H10 .390(4) -.156(3) 1.046(3) .126(17) Uiso d . 1 . H H11 .413(3) -.301(3) 1.064(3) .116(15) Uiso d . 1 . H H12 .531(3) -.372(3) .999(2) .115(14) Uiso d . 1 . H H13 .629(3) -.291(2) .928(2) .080(12) Uiso d . 1 . H H15 .969(3) .005(2) .917(2) .080(11) Uiso d . 1 . H H16 1.158(3) -.008(3) .961(3) .108(15) Uiso d . 1 . H H17 1.255(4) -.003(3) .864(3) .109(15) Uiso d . 1 . H H18 1.161(4) .026(3) .722(3) .150(19) Uiso d . 1 . H H19 .971(3) .040(2) .681(2) .092(13) Uiso d . 1 . H H2A' .713(3) .194(2) .504(2) .074(11) Uiso d . 1 . H H2B' .794(3) .231(2) .588(2) .081(12) Uiso d . 1 . H H3' .840(3) .3353(19) .5083(18) .068(10) Uiso d . 1 . H H5A' .695(4) .576(3) .559(3) .110(16) Uiso d . 1 . H H5B' .605(4) .511(3) .566(3) .139(18) Uiso d . 1 . H H5C' .604(5) .570(4) .488(4) .20(3) Uiso d . 1 . H H6' .524(2) .2611(17) .6264(17) .051(8) Uiso d . 1 . H H7' .627(2) .1155(18) .5813(18) .064(9) Uiso d . 1 . H H9' .458(2) .179(2) .7090(18) .065(9) Uiso d . 1 . H H10' .367(3) .082(2) .774(2) .097(13) Uiso d . 1 . H H11' .370(3) -.063(2) .749(2) .092(12) Uiso d . 1 . H H12' .463(3) -.110(2) .6548(19) .072(11) Uiso d . 1 . H H13' .555(3) -.017(2) .591(2) .083(12) Uiso d . 1 . H H15' .881(3) .251(2) .402(2) .072(11) Uiso d . 1 . H H16' .837(3) .204(2) .265(2) .101(14) Uiso d . 1 . H H17' .658(3) .222(3) .175(3) .110(15) Uiso d . 1 . H H18' .521(4) .292(3) .222(3) .120(16) Uiso d . 1 . H H19' .573(3) .337(2) .363(2) .085(12) 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 O1 .102(2) .074(2) .076(2) -.0126(15) .031(2) .0177(14) N1 .066(2) .046(2) .062(2) .0003(13) .0238(15) .0071(14) N2 .064(2) .052(2) .060(2) -.0005(14) .0238(15) .0056(14) C1 .055(2) .051(2) .056(2) -.001(2) .016(2) -.002(2) C2 .055(2) .056(2) .066(2) -.007(2) .020(2) -.007(2) C3 .062(2) .061(2) .047(2) -.003(2) .016(2) -.004(2) C4 .072(2) .061(2) .057(2) -.003(2) .007(2) .009(2) C5 .118(4) .053(2) .093(4) .011(3) .033(3) .006(3) C6 .064(2) .057(2) .058(2) .001(2) .024(2) -.004(2) C7 .063(2) .053(2) .063(2) .000(2) .023(2) -.005(2) C8 .069(2) .054(2) .060(2) -.004(2) .025(2) -.007(2) C9 .125(4) .049(2) .131(4) -.007(2) .081(3) -.010(2) C10 .144(4) .072(3) .151(5) -.014(3) .108(4) -.013(3) C11 .127(4) .063(3) .106(3) -.021(3) .065(3) -.003(2) C12 .119(4) .054(2) .086(3) -.007(2) .047(3) .000(2) C13 .082(3) .054(2) .068(2) -.002(2) .026(2) -.002(2) C14 .061(2) .052(2) .046(2) -.008(2) .021(2) -.0045(15) C15 .060(2) .081(2) .054(2) -.001(2) .023(2) -.001(2) C16 .066(3) .104(3) .071(3) -.005(2) .014(2) .006(2) C17 .055(3) .125(4) .102(4) -.010(3) .027(3) -.001(3) C18 .074(3) .177(5) .094(4) -.023(3) .047(3) -.005(4) C19 .079(3) .132(4) .057(3) -.016(3) .029(2) -.001(3) O1' .084(2) .081(2) .084(2) -.0183(14) .034(2) .0172(14) N1' .055(2) .056(2) .061(2) -.0038(13) .0233(14) .0075(14) N2' .054(2) .054(2) .063(2) -.0032(13) .0237(14) .0063(14) C1' .049(2) .053(2) .056(2) .001(2) .015(2) .008(2) C2' .066(2) .067(2) .062(2) .016(2) .029(2) .019(2) C3' .048(2) .068(2) .054(2) .000(2) .016(2) .009(2) C4' .060(2) .062(2) .059(2) -.013(2) .011(2) .010(2) C5' .088(3) .052(2) .106(4) -.011(2) .037(3) -.003(3) C6' .046(2) .055(2) .066(2) .003(2) .021(2) .007(2) C7' .051(2) .052(2) .061(2) .005(2) .017(2) .008(2) C8' .042(2) .052(2) .063(2) .0042(15) .011(2) .011(2) C9' .060(2) .055(2) .097(3) .006(2) .038(2) .010(2) C10' .071(3) .081(3) .122(4) .004(2) .058(3) .011(3) C11' .067(3) .075(3) .121(4) -.003(2) .044(3) .027(3) C12' .077(3) .049(2) .110(3) -.004(2) .029(3) .008(2) C13' .069(2) .051(2) .078(3) -.001(2) .025(2) .006(2) C14' .054(2) .055(2) .057(2) -.006(2) .020(2) .011(2) C15' .076(3) .073(3) .075(3) .010(2) .034(2) .014(2) C16' .124(4) .066(3) .084(3) .006(3) .060(3) .001(2) C17' .129(4) .071(3) .064(3) -.035(3) .033(3) -.002(2) C18' .083(3) .104(3) .066(3) -.023(3) .020(3) .000(2) C19' .060(2) .087(3) .063(3) -.012(2) .022(2) .004(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 O1 C4 . 1.227(4) yes N1 C4 . 1.355(4) yes N1 N2 . 1.388(3) yes N1 C3 . 1.485(4) yes N2 C1 . 1.289(4) yes C1 C6 . 1.444(4) yes C1 C2 . 1.495(4) yes C2 C3 . 1.540(4) yes C2 H2A . .99(3) ? C2 H2B . .96(3) ? C3 C14 . 1.511(4) yes C3 H3 . .97(3) ? C4 C5 . 1.507(6) yes C5 H5A . .89(6) ? C5 H5B . .88(7) ? C5 H5C . .95(6) ? C6 C7 . 1.327(4) yes C6 H6 . .95(3) ? C7 C8 . 1.465(4) yes C8 C13 . 1.387(5) yes C7 H7 . .97(3) ? C8 C9 . 1.386(5) yes C9 C10 . 1.378(5) yes C9 H9 . .94(4) ? C10 C11 . 1.366(6) yes C10 H10 . .93(4) ? C11 C12 . 1.366(6) yes C11 H11 . 1.00(4) ? C12 C13 . 1.380(5) yes C12 H12 . 1.03(4) ? C13 H13 . .95(3) ? C14 C15 . 1.367(4) yes C14 C19 . 1.377(4) yes C15 C16 . 1.376(5) yes C15 H15 . .96(3) ? C16 C17 . 1.372(6) yes C16 H16 . .94(4) ? C17 C18 . 1.352(6) yes C17 H17 . .92(4) ? C18 C19 . 1.380(6) yes C18 H18 . .95(5) ? C19 H19 . .94(4) ? O1' C4' . 1.230(4) yes N1' C4' . 1.360(4) yes N1' N2' . 1.400(3) yes N1' C3' . 1.475(4) yes N2' C1' . 1.287(4) yes C1' C6' . 1.443(4) yes C1' C2' . 1.506(4) yes C2' C3' . 1.537(4) yes C2' H2A' . .98(3) ? C2' H2B' . .98(3) ? C3' C14' . 1.503(4) yes C3' H3' . .99(3) ? C4' C5' . 1.497(5) yes C5' H5A' . .93(4) ? C5' H5B' . 1.01(5) ? C5' H5C' . .90(6) ? C6' C7' . 1.331(4) yes C6' H6' . .96(3) ? C7' C8' . 1.468(4) yes C7' H7' . .99(3) ? C8' C13' . 1.384(4) yes C8' C9' . 1.386(4) yes C9' C10' . 1.378(5) yes C9' H9' . .98(3) ? C10' C11' . 1.375(6) yes C10' H10' . .96(4) ? C11' C12' . 1.367(5) yes C11' H11' . .98(4) ? C12' C13' . 1.381(5) yes C12' H12' . .92(3) ? C13' H13' . .99(3) ? C14' C15' . 1.383(5) yes C14' C19' . 1.385(4) yes C15' C16' . 1.385(6) yes C15' H15' . .94(3) ? C16' C17' . 1.363(6) yes C16' H16' . .95(4) ? C17' C18' . 1.369(6) yes C17' H17' . .94(4) ? C18' C19' . 1.373(5) yes C18' H18' . 1.01(4) ? C19' H19' . .96(3) ?