#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003174.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_2003174 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 103 _journal_page_last 104 _publ_section_title ; 1-Phenyl-3-(3,4,5-trimethoxyphenyl)-1,3-propanedione ; loop_ _publ_author_name 'J.-C. Wallet' 'E. Molins' 'C. Miravitlles' _chemical_formula_moiety 'C18 H18 O5' _chemical_formula_sum 'C18 H18 O5' _chemical_formula_weight 314.34 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' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_length_a 7.442(1) _cell_length_b 22.709(2) _cell_length_c 9.738(1) _cell_angle_alpha 90. _cell_angle_beta 101.22(1) _cell_angle_gamma 90. _cell_volume 1614.3(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.293 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 1 _cell_measurement_theta_max 25 _exptl_absorpt_coefficient_mu 0.09 _cell_measurement_temperature 294 _exptl_crystal_description 'prismatic' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.26 _exptl_crystal_size_rad ? _exptl_crystal_colour 'brown' loop_ _publ_author_name 'R. Retoux' 'L. Girodier' 'F. Rouessac' _chemical_formula_sum 'C18 H16 O3 S' _chemical_formula_weight 312.37 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' _symmetry_space_group_name_H-M 'P 21' _cell_length_a 8.2513(8) _cell_length_b 10.5006(13) _cell_length_c 9.3090(8) _cell_angle_alpha 90.00 _cell_angle_beta 102.849(11) _cell_angle_gamma 90.00 _cell_volume 786.37(14) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.319 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 32 _cell_measurement_theta_min 14.1 _cell_measurement_theta_max 15.8 _exptl_absorpt_coefficient_mu 0.205 _cell_measurement_temperature 293(2) _exptl_crystal_description plate _exptl_crystal_size_max 0.722 _exptl_crystal_size_mid 0.523 _exptl_crystal_size_min 0.323 _exptl_crystal_colour colourless _refine_ls_shift/esd_max -0.004 _refine_diff_density_max 0.222 _refine_diff_density_min -0.168 _refine_ls_extinction_method 'SHELXL (Sheldrick, 1994)' _refine_ls_extinction_coef 0.0235(41) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack 0.00(5) 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 S 1 .07295(4) .05817(3) .52006(3) .03954(9) O1 1 .1839(2) .16781(14) .50422(14) .0564(3) O2 1 -.1703(2) .22078(12) .55000(13) .0533(3) O3 1 -.3894(2) -.14417(12) .3441(2) .0528(3) C1 1 .0931(2) .02814(13) .71234(15) .0384(3) C2 1 .0284(2) -.0845(2) .7536(2) .0529(4) C3 1 .0457(2) -.1104(2) .9014(2) .0570(4) C4 1 .1301(2) -.0273(2) 1.0094(2) .0485(3) C5 1 .1946(2) .0838(2) .9652(2) .0518(4) C6 1 .1772(2) .1124(2) .8168(2) .0483(3) C7 1 .1544(3) -.0576(3) 1.1706(2) .0702(6) C8 1 -.1329(2) .11340(15) .4803(2) .0401(3) C9 1 -.2698(2) .0628(2) .39027(13) .0381(2) C10 1 -.4039(2) .1446(2) .4063(2) .0532(4) C11 1 -.3377(3) .2365(2) .5014(2) .0599(5) C12 1 -.2790(2) -.05633(13) .2992(2) .0374(3) C13 1 -.3331(2) -.03146(14) .1344(2) .0388(3) C14 1 -.2717(2) .0723(2) .0714(2) .0553(4) C15 1 -.3086(3) .0893(2) -.0808(2) .0704(6) C16 1 -.4093(3) .0026(3) -.1714(2) .0753(7) C17 1 -.4729(3) -.0993(3) -.1090(3) .0742(7) C18 1 -.4350(2) -.1178(2) .0428(2) .0544(4) H1 1 -.0305(28) -.1356(23) .6801(22) .080(2) H2 1 .0018(33) -.1849(14) .9244(32) .080(2) H3 1 .2588(28) .1453(21) 1.0350(24) .080(2) H4 1 .2208(33) .1902(13) .7932(33) .080(2) H5 1 .2639(13) -.0712(18) 1.2333(23) .080(2) H6 1 .1662(25) .0213(13) 1.2371(21) .080(2) H7 1 .0925(21) -.1345(11) 1.1712(22) .080(2) H8 1 -.5250(9) .1386(30) .3536(26) .080(2) H9 1 -.3848(31) .3050(18) .5510(27) .080(2) H10 1 -.1719(15) -.0928(25) .3228(29) .080(2) H11 1 -.3178(27) -.1969(23) .3990(27) .080(2) H12 1 -.2113(30) .1408(20) .1346(27) .080(2) H13 1 -.2684(32) .1720(16) -.1275(30) .080(2) H14 1 -.4584(29) .0091(27) -.2792(6) .080(2) H15 1 -.5441(29) -.1595(20) -.1608(29) .080(2) H16 1 -.4836(33) -.1853(20) .0907(30) .080(2) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 S .04238(15) .00020(15) .00632(10) .0435(2) -.00506(14) .03183(14) O1 .0587(7) -.0180(6) .0108(5) .0657(8) .0000(5) .0443(6) O2 .0649(7) .0132(5) .0054(5) .0499(6) -.0147(5) .0421(6) O3 .0504(6) -.0055(5) .0134(5) .0447(6) .0115(5) .0636(7) C1 .0426(6) .0030(5) .0050(5) .0383(7) -.0014(4) .0328(6) C2 .0624(10) -.0102(7) .0091(7) .0462(9) -.0027(6) .0486(9) C3 .0648(10) -.0072(8) .0160(7) .0538(10) .0091(7) .0538(9) C4 .0504(8) .0102(7) .0132(6) .0571(9) .0071(6) .0396(7) C5 .0601(8) .0003(7) .0009(6) .0549(10) -.0024(6) .0358(6) C6 .0602(9) -.0082(7) .0023(6) .0433(7) .0017(6) .0375(7) C7 .0805(13) .0080(12) .0178(8) .091(2) .0163(9) .0415(9) C8 .0482(7) .0058(5) .0073(5) .0389(7) -.0052(5) .0325(6) C9 .0434(6) .0042(7) .0077(4) .0383(6) .0012(6) .0322(5) C10 .0488(8) .0159(7) .0093(7) .0595(9) -.0028(7) .0506(9) C11 .0678(11) .0254(9) .0131(8) .0608(10) -.0088(8) .0510(9) C12 .0365(6) -.0001(5) .0067(5) .0337(6) -.0022(5) .0410(6) C13 .0382(6) .0046(5) .0051(5) .0387(6) -.0046(5) .0378(6) C14 .0679(9) -.0029(8) .0112(6) .0527(10) .0022(7) .0446(7) C15 .0906(14) .0117(11) .0202(9) .074(2) .0140(9) .0491(9) C16 .089(2) .0306(13) .0026(9) .093(2) -.0006(9) .0390(9) C17 .0721(13) .0149(11) -.0147(9) .085(2) -.0232(10) .0526(11) C18 .0516(8) .0002(7) -.0038(6) .0511(9) -.0096(7) .0533(9)