#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003619.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_2003619 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1442 _journal_page_last 1444 _publ_section_title ; 7-Hydroxy-4'-methoxyflavanone ; _chemical_formula_sum 'C16 H14 O4' _chemical_formula_weight 270.27 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 12.841(7) _cell_length_b 8.113(4) _cell_length_c 14.219(7) _cell_angle_alpha 90.00 _cell_angle_beta 115.89(4) _cell_angle_gamma 90.00 _cell_volume 1332.6(12) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 30 _cell_measurement_theta_min 7.5 _cell_measurement_theta_max 15.0 _exptl_absorpt_coefficient_mu 0.097 _cell_measurement_temperature 293(2) _exptl_crystal_description Prismatic _exptl_crystal_size_max 0.90 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.24 _exptl_crystal_colour Yellow _chemical_compound_source ? _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3131 _reflns_number_total 3001 _reflns_number_observed 1668 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_theta_max 27.57 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2.8 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0598 _refine_ls_wR_factor_obs 0.1614 _refine_ls_wR_factor_all 0.1868 _refine_ls_goodness_of_fit_obs 1.276 _refine_ls_goodness_of_fit_all 1.075 _refine_ls_number_reflns 2999 _refine_ls_number_parameters 212 _refine_ls_hydrogen_treatment ; H atoms were generated using HADD in XP (Siemens SHELXTL/PC) and refined using a riding model ; _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^] where _refine_ls_shift/esd_max 0.002 _refine_diff_density_max 0.165 _refine_diff_density_min -0.200 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 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 0.24088(12) 0.1445(2) 0.83759(9) 0.0619(4) C2 0.506(5) 0.2368(4) 0.2876(6) 0.7811(3) 0.0592(12) H2 0.506(5) 0.3049(4) 0.3035(6) 0.7703(3) 0.080 C3 0.506(5) 0.2196(5) 0.4298(7) 0.8433(4) 0.070(2) H3A 0.506(5) 0.1527(5) 0.4050(7) 0.8544(4) 0.080 H3B 0.506(5) 0.2065(5) 0.5322(7) 0.8060(4) 0.080 C4 1 0.3286(2) 0.4398(3) 0.9527(2) 0.0788(7) C9 1 0.3182(2) 0.1379(2) 0.94006(13) 0.0515(5) C20 1 0.1266(3) 0.2834(3) 0.6799(2) 0.0907(9) C2' 0.494(5) 0.1889(5) 0.3072(5) 0.8037(4) 0.0614(13) H2' 0.494(5) 0.1308(5) 0.3228(5) 0.8282(4) 0.080 C3' 0.494(5) 0.2755(5) 0.4446(8) 0.8374(5) 0.076(2) H3'A 0.494(5) 0.3309(5) 0.4373(8) 0.8091(5) 0.080 H3'B 0.494(5) 0.2335(5) 0.5461(8) 0.8146(5) 0.080 O4 1 0.3627(2) 0.5699(2) 1.00003(15) 0.1039(6) C5 1 0.4414(2) 0.2591(3) 1.1043(2) 0.0652(6) H5 1 0.4743(2) 0.3551(3) 1.1463(2) 0.078(7) C6 1 0.4736(2) 0.1077(3) 1.14838(14) 0.0639(6) H6 1 0.5265(2) 0.0970(3) 1.22094(14) 0.069(6) C7 1 0.4273(2) -0.0328(3) 1.08669(13) 0.0546(5) O7 1 0.46299(13) -0.1800(2) 1.13346(11) 0.0705(4) H7A 1 0.42958(13) -0.2560(2) 1.08937(11) 0.110(10) C8 1 0.3493(2) -0.0178(2) 0.98327(13) 0.0527(5) H8 1 0.3169(2) -0.1143(2) 0.94157(13) 0.051(5) C10 1 0.3638(2) 0.2798(2) 0.99995(15) 0.0572(5) C11 1 -0.2110(3) 0.1647(4) 0.3367(2) 0.1029(10) H11A 1 -0.2510(3) 0.1658(4) 0.2617(2) 0.123(10) H11B 1 -0.2019(3) 0.0530(4) 0.3612(2) 0.147(13) H11C 1 -0.2550(3) 0.2254(4) 0.3649(2) 0.180(18) C21 1 0.1525(2) 0.3363(3) 0.6008(2) 0.0841(8) H21 1 0.2272(2) 0.3829(3) 0.6175(2) 0.096(8) C22 1 0.0748(2) 0.3225(4) 0.4986(2) 0.0795(7) H22 1 0.0937(2) 0.3637(4) 0.4447(2) 0.106(9) C23 1 -0.0312(2) 0.2513(3) 0.4725(2) 0.0666(6) O23 1 -0.1017(2) 0.2397(2) 0.36774(12) 0.0870(5) C24 1 -0.0602(2) 0.2005(4) 0.5492(2) 0.0926(9) H24 1 -0.1354(2) 0.1544(4) 0.5311(2) 0.126(11) C25 1 0.0184(3) 0.2177(4) 0.6522(2) 0.1135(11) H25 1 -0.0030(3) 0.1834(4) 0.7059(2) 0.143(12) 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 O1 0.0731(8) 0.0011(7) 0.0140(6) 0.0560(8) 0.0015(6) 0.0441(6) C2 0.068(2) 0.002(2) 0.037(2) 0.064(3) 0.003(2) 0.056(2) C3 0.086(4) 0.011(3) 0.020(3) 0.050(3) 0.007(2) 0.062(2) C4 0.104(2) 0.0004(13) 0.0349(12) 0.0523(13) -0.0116(11) 0.0750(13) C9 0.0552(10) -0.0038(9) 0.0211(7) 0.0554(11) -0.0065(8) 0.0434(8) C20 0.102(2) -0.0141(14) -0.0010(13) 0.0644(14) 0.0198(11) 0.0657(14) C2' 0.065(3) -0.003(2) 0.020(2) 0.053(3) 0.008(2) 0.059(2) C3' 0.082(4) -0.010(3) 0.029(3) 0.054(3) 0.000(2) 0.084(3) O4 0.142(2) -0.0086(10) 0.0438(11) 0.0554(10) -0.0214(9) 0.1039(13) C5 0.0722(13) -0.0168(10) 0.0226(9) 0.0608(12) -0.0192(9) 0.0566(11) C6 0.0639(11) -0.0112(11) 0.0149(8) 0.0736(14) -0.0116(9) 0.0447(9) C7 0.0574(10) 0.0002(9) 0.0201(8) 0.0591(12) -0.0010(8) 0.0450(9) O7 0.0807(10) -0.0004(8) 0.0134(7) 0.0673(9) 0.0036(7) 0.0479(7) C8 0.0607(10) -0.0052(9) 0.0171(8) 0.0492(10) -0.0079(8) 0.0422(9) C10 0.0637(11) -0.0051(9) 0.0265(9) 0.0518(11) -0.0090(8) 0.0564(10) C11 0.100(2) -0.023(2) 0.0136(14) 0.119(2) -0.009(2) 0.0653(15) C21 0.0646(14) 0.0012(13) 0.0210(12) 0.080(2) 0.0059(14) 0.093(2) C22 0.0757(14) 0.0030(13) 0.0366(12) 0.091(2) -0.0026(13) 0.0755(14) C23 0.0696(13) 0.0087(11) 0.0199(9) 0.0683(13) 0.0027(10) 0.0543(11) O23 0.0924(11) -0.0044(10) 0.0253(8) 0.1056(13) -0.0025(8) 0.0554(8) C24 0.087(2) -0.026(2) 0.0213(12) 0.113(2) 0.0127(14) 0.0654(14) C25 0.129(2) -0.052(2) 0.0194(15) 0.129(3) 0.0195(15) 0.0587(14)