#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003175.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_2003175 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 123 _journal_page_last 125 _publ_section_title ; 2'-Hydroxy-2-methoxychalcone ; loop_ _publ_author_name 'J.-C. Wallet' 'E. Molins' 'C. Miravitlles' _chemical_formula_sum 'C16 H14 O3' _chemical_formula_weight 254.29 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_length_a 3.992(1) _cell_length_b 24.356(2) _cell_length_c 13.071(1) _cell_angle_alpha 90 _cell_angle_beta 90.55(1) _cell_angle_gamma 90 _cell_volume 1270.9(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.328 _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 0.08 _cell_measurement_temperature 294 _exptl_crystal_description 'Prismatic' _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.13 _exptl_crystal_size_rad ? _exptl_crystal_colour 'Yellow' loop_ _publ_author_name 'Piotr K. Olszewski' 'Katarzyna Stadnicka' _chemical_formula_moiety 'C21 H18 N2 O2' _chemical_formula_sum 'C21 H18 N2 O2' _chemical_formula_structural 'C21 H18 N2 O2' _chemical_formula_analytical ? _chemical_formula_weight 330.37 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 8.6439(4) _cell_length_b 19.5142(7) _cell_length_c 10.5033(4) _cell_angle_alpha 90.00 _cell_angle_beta 101.723(4) _cell_angle_gamma 90.00 _cell_volume 1734.74(12) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.265 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'CuK\a~1~' _diffrn_radiation_wavelength 1.54056 _cell_measurement_reflns_used 33 _cell_measurement_theta_min 8.7 _cell_measurement_theta_max 26.1 _exptl_absorpt_coefficient_mu 0.658 _cell_measurement_temperature 293(2) _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_colour 'yellow' _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.152 _refine_diff_density_min -0.149 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0136(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 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 C1 1 0.6795(2) 0.81833(9) 0.6739(2) 0.0530(4) C2 1 0.7676(2) 0.76267(12) 0.6485(2) 0.0676(5) C3 1 0.9182(3) 0.7518(2) 0.7220(3) 0.0912(8) C4 1 0.9791(3) 0.7961(2) 0.8198(3) 0.1074(12) C5 1 0.8937(4) 0.8517(2) 0.8453(3) 0.1004(9) C6 1 0.7449(3) 0.86331(13) 0.7733(2) 0.0724(6) C7 1 0.5170(2) 0.83013(8) 0.59751(14) 0.0438(3) N1 1 0.4609(2) 0.89105(7) 0.58472(13) 0.0481(3) C8 1 0.3015(2) 0.90122(7) 0.52076(14) 0.0431(3) C9 1 0.1778(2) 0.86182(8) 0.5469(2) 0.0476(4) C10 1 0.0231(2) 0.87408(8) 0.4845(2) 0.0491(4) C11 1 -0.0093(2) 0.92662(8) 0.39455(14) 0.0462(4) O2 1 -0.15631(14) 0.94245(7) 0.32514(12) 0.0631(4) C21 1 -0.2868(3) 0.90324(13) 0.3481(3) 0.0706(6) C12 1 0.1126(2) 0.96870(8) 0.3730(2) 0.0492(4) C13 1 0.2659(2) 0.95646(8) 0.4352(2) 0.0471(4) C14 1 0.4357(2) 0.76903(8) 0.53249(14) 0.0428(3) N2 1 0.40868(15) 0.71730(6) 0.60288(11) 0.0410(3) O1 1 0.4287(2) 0.72197(6) 0.72816(10) 0.0590(3) C15 1 0.3542(2) 0.65156(8) 0.54636(13) 0.0416(3) C16 1 0.2731(2) 0.60950(9) 0.6159(2) 0.0537(4) C17 1 0.2221(3) 0.54598(10) 0.5649(2) 0.0665(5) C18 1 0.2516(3) 0.52525(10) 0.4473(2) 0.0693(6) C19 1 0.3326(3) 0.56778(10) 0.3789(2) 0.0692(6) C20 1 0.3851(2) 0.63139(9) 0.4281(2) 0.0546(4) H02 1 0.7289(26) 0.7315(12) 0.5831(22) 0.075(7) H03 1 0.9775(32) 0.7138(13) 0.6969(25) 0.093(8) H04 1 1.0746(38) 0.7899(15) 0.8723(30) 0.121(10) H05 1 0.9414(39) 0.8843(15) 0.9189(29) 0.125(10) H06 1 0.6896(36) 0.9025(16) 0.7989(28) 0.121(11) H09 1 0.2001(21) 0.8254(10) 0.6082(18) 0.061(5) H10 1 -0.0611(22) 0.8466(10) 0.5061(17) 0.057(5) H211 1 -0.2723(28) 0.8539(14) 0.3316(23) 0.091(7) H212 1 -0.2970(34) 0.9125(14) 0.4424(30) 0.112(9) H213 1 -0.3802(30) 0.9218(13) 0.2933(23) 0.086(7) H12 1 0.0874(22) 1.0085(10) 0.3141(20) 0.063(5) H13 1 0.3530(21) 0.9866(9) 0.4205(16) 0.049(5) H14 1 0.4103(21) 0.7659(9) 0.4380(19) 0.054(5) H16 1 0.2514(26) 0.6258(12) 0.6983(22) 0.083(7) H17 1 0.1611(31) 0.5161(14) 0.6176(25) 0.101(8) H18 1 0.2170(27) 0.4792(13) 0.4135(22) 0.086(7) H19 1 0.3530(26) 0.5529(12) 0.2971(24) 0.087(7) H20 1 0.4436(23) 0.6606(11) 0.3818(19) 0.068(6) 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 C1 0.0460(9) -0.0115(7) 0.0047(7) 0.0563(10) 0.0159(7) 0.0544(9) C2 0.0491(11) -0.0004(9) 0.0102(10) 0.0674(12) 0.0192(11) 0.0847(14) C3 0.0535(13) 0.0042(12) 0.0126(14) 0.087(2) 0.045(2) 0.131(2) C4 0.0556(14) -0.028(2) -0.028(2) 0.119(2) 0.059(2) 0.128(2) C5 0.078(2) -0.032(2) -0.0321(14) 0.102(2) 0.023(2) 0.100(2) C6 0.0650(13) -0.0239(11) -0.0075(10) 0.0756(14) 0.0089(11) 0.0675(12) C7 0.0451(8) -0.0067(7) 0.0097(6) 0.0487(8) 0.0035(6) 0.0382(7) N1 0.0503(8) -0.0056(6) 0.0101(6) 0.0461(7) 0.0007(6) 0.0479(7) C8 0.0484(8) -0.0028(6) 0.0112(6) 0.0407(8) -0.0043(6) 0.0410(7) C9 0.0523(10) 0.0001(7) 0.0139(7) 0.0439(8) 0.0090(7) 0.0482(8) C10 0.0487(9) -0.0035(7) 0.0157(7) 0.0466(8) 0.0055(7) 0.0542(9) C11 0.0509(9) 0.0053(7) 0.0126(6) 0.0484(8) 0.0005(6) 0.0408(8) O2 0.0516(7) 0.0044(6) 0.0077(6) 0.0757(9) 0.0167(6) 0.0603(7) C21 0.0523(12) -0.0003(10) 0.0075(11) 0.0699(14) 0.0026(12) 0.087(2) C12 0.0625(10) 0.0040(7) 0.0184(7) 0.0424(8) 0.0064(7) 0.0460(8) C13 0.0566(10) -0.0053(7) 0.0185(7) 0.0377(8) -0.0010(6) 0.0502(8) C14 0.0465(8) -0.0006(7) 0.0064(6) 0.0454(8) 0.0042(6) 0.0356(7) N2 0.0461(7) -0.0016(5) 0.0071(5) 0.0448(7) 0.0007(5) 0.0319(6) O1 0.0858(9) -0.0165(6) 0.0158(5) 0.0614(7) -0.0032(5) 0.0316(5) C15 0.0470(9) 0.0006(6) 0.0044(6) 0.0408(7) 0.0023(6) 0.0354(7) C16 0.0694(12) -0.0083(8) 0.0129(8) 0.0490(9) 0.0026(7) 0.0433(8) C17 0.092(2) -0.0179(10) 0.0136(10) 0.0537(10) 0.0037(8) 0.0533(10) C18 0.103(2) -0.0123(10) 0.0075(10) 0.0477(10) -0.0042(8) 0.0537(11) C19 0.106(2) -0.0029(11) 0.0178(10) 0.0555(11) -0.0072(8) 0.0468(10) C20 0.0737(12) -0.0019(8) 0.0174(8) 0.0493(9) -0.0013(7) 0.0433(8)