#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000525.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000525 loop_ _publ_author_name 'Gilli, P.' 'Ferretti, V.' 'Bertolasi, V.' 'Gilli, G.' _publ_section_title ; Structure of 3-(p-chlorophenyl)-1-phenyl-1,3-propanedione enol ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1798 _journal_page_last 1801 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C15 H11 Cl O2' _[local]_cod_chemical_formula_sum_orig 'C15 H11 Cl1 O2' _chemical_formula_weight 257.7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 93.520(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 24.324(4) _cell_length_b 6.537(2) _cell_length_c 15.598(2) _cell_volume 2475.5(9) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.295 _exptl_crystal_density_diffrn 1.382 _exptl_crystal_F_000 1064 _[local]_cod_data_source_file ge0304.cif _[local]_cod_data_source_block ge0304a loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .40180(10) 1.0267(4) -.2129(2) O(2) .48800(10) .9687(3) -.1240(2) C(1) .39720(10) .8298(5) -.2218(2) C(2) .43660(10) .7014(4) -.1843(2) C(3) .48220(10) .7755(5) -.1358(2) C(4) .52630(10) .6456(4) -.0960(2) C(5) .53280(10) .4430(5) -.1190(2) C(6) .57570(10) .3269(5) -.0837(2) C(7) .61220(10) .4140(5) -.0236(2) C(8) .60630(10) .6137(5) .0013(2) C(9) .56380(10) .7287(5) -.0347(2) C(10) .34810(10) .7600(5) -.2743(2) C(11) .32860(10) .5606(5) -.2713(2) C(12) .28190(10) .5009(5) -.3194(2) C(13) .25500(10) .6393(6) -.3729(2) C(14) .27390(10) .8375(6) -.3783(2) C(15) .32000(10) .8976(5) -.3287(2) Cl .66623(3) .2677(2) .02103(6) H(1) .439(2) 1.043(4) -.171(2) H(2) .4310(9) .565(4) -.1930(10) H(5) .5067(9) .388(4) -.1600(10) H(6) .5780(10) .186(5) -.102(2) H(8) .6300(10) .6630(10) .0460(10) H(9) .5590(10) .868(4) -.014(2) H(11) .3450(10) .472(4) -.233(2) H(12) .2690(10) .351(5) -.311(2) H(13) .2220(10) .606(5) -.400(2) H(14) .2580(10) .942(5) -.414(2) H(15) .3350(10) 1.041(5) -.332(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(1) 1.299(4) O(2) C(3) 1.283(4) C(1) C(2) 1.377(4) C(1) C(10) 1.478(4) C(2) C(3) 1.391(4) C(3) C(4) 1.475(4) C(4) C(5) 1.384(4) C(4) C(9) 1.391(4) C(5) C(6) 1.378(4) C(6) C(7) 1.374(4) C(7) C(8) 1.372(5) C(7) Cl 1.736(3) C(8) C(9) 1.370(4) C(10) C(11) 1.389(4) C(10) C(15) 1.388(4) C(11) C(12) 1.379(4) C(12) C(13) 1.370(4) C(13) C(14) 1.379(5) C(14) C(15) 1.380(4) O(1) H(1) 1.09(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(1) C(1) C(2) 120.4(3) O(1) C(1) C(10) 115.2(3) C(2) C(1) C(10) 124.4(3) C(1) C(2) C(3) 122.0(3) O(2) C(3) C(2) 119.9(3) O(2) C(3) C(4) 115.8(3) C(2) C(3) C(4) 124.3(3) C(3) C(4) C(5) 122.2(3) C(3) C(4) C(9) 119.6(3) C(5) C(4) C(9) 118.1(2) C(4) C(5) C(6) 121.3(3) C(5) C(6) C(7) 119.1(3) C(6) C(7) C(8) 120.8(3) C(6) C(7) Cl 119.1(2) C(8) C(7) Cl 120.0(2) C(7) C(8) C(9) 119.7(3) C(4) C(9) C(8) 120.9(3) C(1) C(10) C(11) 122.5(3) C(1) C(10) C(15) 119.3(3) C(11) C(10) C(15) 118.2(3) C(10) C(11) C(12) 121.3(3) C(11) C(12) C(13) 119.4(3) C(12) C(13) C(14) 120.6(3) C(13) C(14) C(15) 119.7(3) C(10) C(15) C(14) 120.7(3) _cod_database_code 2000525