#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006348.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_2006348 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 917 _journal_page_last 918 _publ_section_title ; 3-(4-Chlorophenyl)-1-(2-naphthyl)prop-2-enone ; loop_ _publ_author_name 'S.Shanmuga Sundara Raj' 'M.N.Ponnuswamy*' 'G.Shanmugam' 'S.Nanjundan' _chemical_formula_sum 'C19 H13 Cl O' _chemical_formula_weight 292.74 _chemical_melting_point 163 _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 5.911(4) _cell_length_b 7.474(3) _cell_length_c 16.366(3) _cell_angle_alpha 100.55(3) _cell_angle_beta 91.90(3) _cell_angle_gamma 91.62(4) _cell_volume 710.0(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.369 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0563 _refine_ls_wR_factor_obs .1652 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 C1 -.5469(4) .3104(3) .65314(14) .0481(5) Uani d . 1 . C C2 -.4074(4) .2511(3) .58915(14) .0511(5) Uani d . 1 . C C3 -.1958(4) .1801(3) .6074(2) .0569(6) Uani d . 1 . C C4 -.1324(4) .1681(3) .6868(2) .0572(6) Uani d . 1 . C C5 -.2723(4) .2296(3) .7536(2) .0504(6) Uani d . 1 . C C6 -.2098(5) .2236(3) .8372(2) .0614(7) Uani d . 1 . C C7 -.3492(5) .2877(4) .9000(2) .0677(7) Uani d . 1 . C C8 -.5565(5) .3612(4) .8830(2) .0648(7) Uani d . 1 . C C9 -.6233(5) .3692(3) .80335(15) .0542(6) Uani d . 1 . C C10 -.4835(4) .3034(3) .73624(14) .0476(5) Uani d . 1 . C C11 -.4875(5) .2608(3) .5025(2) .0576(6) Uani d . 1 . C C12 -.3169(5) .2602(4) .4381(2) .0583(6) Uani d . 1 . C C13 -.3775(4) .2157(3) .35844(15) .0527(6) Uani d . 1 . C C14 -.2372(4) .2172(3) .28660(14) .0491(5) Uani d . 1 . C C15 -.0189(4) .2974(3) .29289(15) .0522(6) Uani d . 1 . C C16 .1038(4) .3005(3) .2234(2) .0534(6) Uani d . 1 . C C17 .0102(4) .2224(3) .14657(15) .0528(6) Uani d . 1 . C C18 -.2039(4) .1422(3) .13744(15) .0538(6) Uani d . 1 . C C19 -.3252(4) .1405(3) .20786(15) .0511(6) Uani d . 1 . C O20 -.6879(3) .2714(3) .48621(11) .0772(6) Uani d . 1 . O Cl .16685(13) .22475(10) .05804(4) .0771(3) Uani d . 1 . Cl H1 -.686(5) .351(3) .6389(14) .045(6) Uiso d . 1 . H H3 -.109(6) .133(5) .565(2) .083(9) Uiso d . 1 . H H4 .008(5) .115(4) .6978(16) .058(7) Uiso d . 1 . H H6 -.068(5) .171(4) .8463(16) .059(7) Uiso d . 1 . H H7 -.297(5) .283(4) .9578(19) .072(8) Uiso d . 1 . H H8 -.661(6) .406(4) .922(2) .082(9) Uiso d . 1 . H H9 -.758(5) .420(3) .7890(14) .047(6) Uiso d . 1 . H H12 -.176(5) .290(4) .4553(16) .058(7) Uiso d . 1 . H H13 -.529(5) .181(3) .3439(15) .053(7) Uiso d . 1 . H H15 .047(4) .356(3) .3440(15) .044(6) Uiso d . 1 . H H16 .242(5) .353(4) .2270(16) .057(7) Uiso d . 1 . H H18 -.266(4) .099(3) .0848(16) .053(6) Uiso d . 1 . H H19 -.474(5) .090(3) .2008(14) .048(6) 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 C1 .0440(13) .0447(11) .0561(13) -.0011(9) -.0011(9) .0113(9) C2 .0499(13) .0463(11) .0566(13) -.0035(9) .0045(10) .0085(9) C3 .0515(14) .0527(13) .0658(15) .0024(10) .0091(11) .0076(11) C4 .0464(14) .0495(12) .078(2) .0054(10) -.0004(11) .0170(11) C5 .0484(13) .0395(11) .0645(13) -.0059(9) -.0043(10) .0153(9) C6 .059(2) .0530(13) .075(2) -.0061(11) -.0130(13) .0241(12) C7 .082(2) .066(2) .0574(15) -.0095(14) -.0103(13) .0205(12) C8 .077(2) .0602(14) .0569(14) -.0081(13) .0051(13) .0105(11) C9 .0564(15) .0504(12) .0568(13) -.0007(10) .0042(11) .0124(10) C10 .0499(13) .0380(10) .0555(12) -.0063(9) .0016(9) .0115(9) C11 .058(2) .0578(13) .0550(13) .0008(11) .0029(11) .0048(10) C12 .054(2) .0622(14) .0578(14) -.0042(11) .0003(11) .0107(10) C13 .0498(14) .0520(12) .0567(13) -.0002(10) .0023(10) .0114(10) C14 .0508(13) .0432(11) .0545(12) .0037(9) .0032(10) .0115(9) C15 .0526(14) .0491(12) .0537(13) .0016(10) -.0034(10) .0076(10) C16 .0456(14) .0477(12) .0673(14) -.0019(10) .0030(10) .0119(10) C17 .0541(14) .0482(12) .0581(13) .0023(10) .0098(10) .0137(10) C18 .0593(15) .0503(12) .0500(12) -.0008(10) .0010(10) .0055(9) C19 .0468(14) .0484(12) .0577(13) -.0027(10) .0004(10) .0100(9) O20 .0541(12) .119(2) .0565(10) .0073(10) .0001(8) .0114(10) Cl .0812(6) .0848(5) .0660(5) -.0109(4) .0224(3) .0146(3) 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 C1 C2 . 1.371(3) ? C1 C10 . 1.409(3) ? C1 H1 . .92(3) ? C2 C3 . 1.416(4) ? C2 C11 . 1.495(3) yes C3 C4 . 1.360(4) ? C3 H3 . .91(4) ? C4 C5 . 1.411(4) ? C4 H4 . .95(3) ? C5 C6 . 1.414(4) ? C5 C10 . 1.421(3) ? C6 C7 . 1.364(4) ? C6 H6 . .95(3) ? C7 C8 . 1.397(4) ? C7 H7 . .99(3) ? C8 C9 . 1.362(4) ? C8 H8 . .93(3) ? C9 C10 . 1.420(3) ? C9 H9 . .94(3) ? C11 O20 . 1.213(3) yes C11 C12 . 1.483(4) yes C12 C13 . 1.319(4) yes C12 H12 . .88(3) ? C13 C14 . 1.463(3) yes C13 H13 . .94(3) ? C14 C19 . 1.389(3) ? C14 C15 . 1.400(4) ? C15 C16 . 1.373(4) ? C15 H15 . .94(2) ? C16 C17 . 1.376(4) ? C16 H16 . .89(3) ? C17 C18 . 1.376(4) ? C17 Cl . 1.748(2) yes C18 C19 . 1.379(3) ? C18 H18 . .92(3) ? C19 H19 . .94(3) ? _cod_database_code 2006348