#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005695.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_2005695 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2883 _journal_page_last 2885 _publ_section_title ; Methyl 2-Benzoyloxy-3-oxo-3-phenylpropanoate ; _chemical_formula_moiety 'C17 H14 O5' _chemical_formula_sum 'C17 H14 O5' _chemical_formula_weight 298.28 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 6.070(2) _cell_length_b 12.824(3) _cell_length_c 18.457(5) _cell_angle_alpha 90.00 _cell_angle_beta 93.14(3) _cell_angle_gamma 90.00 _cell_volume 1434.5(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.381 _cell_measurement_temperature 151(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1 -0.4124(2) 0.48828(9) 0.89600(7) 0.0300(3) O2 1 -0.1443(2) 0.38118(10) 0.86161(8) 0.0365(4) O3 1 0.0746(2) 0.53973(9) 0.80772(7) 0.0260(3) O4 1 0.1160(2) 0.61582(10) 0.94630(7) 0.0351(4) O5 1 0.1079(2) 0.70868(10) 0.77920(7) 0.0313(4) C8 1 -0.5010(3) 0.86417(15) 0.98486(11) 0.0316(5) H8 1 -0.5981(3) 0.91322(15) 1.00216(11) 0.038 C6 1 -0.4142(3) 0.73463(14) 0.89817(11) 0.0261(5) H6 1 -0.4528(3) 0.69714(14) 0.85624(11) 0.031 C11 1 0.1704(3) 0.61984(15) 0.77371(10) 0.0234(4) C3 1 -0.1168(3) 0.56736(14) 0.84473(10) 0.0234(5) H3 1 -0.2201(3) 0.60561(14) 0.81187(10) 0.028 C4 1 -0.0566(3) 0.63397(14) 0.91217(10) 0.0247(5) C5 1 -0.2122(3) 0.71606(14) 0.93523(10) 0.0223(4) C12 1 0.3554(3) 0.58501(14) 0.73089(10) 0.0224(4) C13 1 0.4065(3) 0.47992(15) 0.72300(10) 0.0269(5) H13 1 0.3189(3) 0.42917(15) 0.74305(10) 0.032 C17 1 0.4844(3) 0.66015(15) 0.69954(10) 0.0253(5) H17 1 0.4494(3) 0.73036(15) 0.70412(10) 0.030 C1 1 -0.5392(3) 0.40056(15) 0.92035(11) 0.0360(5) H1A 1 -0.6769(9) 0.4250(2) 0.9372(6) 0.054 H1B 1 -0.4577(9) 0.3656(6) 0.9592(5) 0.054 H1C 1 -0.5673(17) 0.3529(5) 0.8808(2) 0.054 C16 1 0.6648(3) 0.6311(2) 0.66151(10) 0.0292(5) H16 1 0.7510(3) 0.6816(2) 0.64057(10) 0.035 C7 1 -0.5585(3) 0.80844(15) 0.92314(11) 0.0299(5) H7 1 -0.6936(3) 0.82020(15) 0.89824(11) 0.036 C9 1 -0.2982(3) 0.8473(2) 1.02144(11) 0.0354(5) H9 1 -0.2586(3) 0.8861(2) 1.06270(11) 0.042 C2 1 -0.2211(3) 0.4662(2) 0.86771(10) 0.0251(5) C10 1 -0.1552(3) 0.77348(14) 0.99697(11) 0.0304(5) H10 1 -0.0201(3) 0.76218(14) 1.02196(11) 0.037 C15 1 0.7161(3) 0.5264(2) 0.65479(10) 0.0326(5) H15 1 0.8378(3) 0.5066(2) 0.62957(10) 0.039 C14 1 0.5869(3) 0.4512(2) 0.68546(10) 0.0311(5) H14 1 0.6220(3) 0.3810(2) 0.68071(10) 0.037