#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003595.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_2003595 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1193 _journal_page_last 1195 _publ_section_title ; A New Polymorph of 7-Hydroxy-2',3',4'-trimethoxyflavone ; _chemical_formula_moiety 'C18 H16 O6' _chemical_formula_sum 'C18 H16 O6' _chemical_formula_weight 328.32 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' 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' _cell_length_a 24.633(5) _cell_length_b 16.440(2) _cell_length_c 7.465(1) _cell_angle_alpha 90. _cell_angle_beta 92.86(1) _cell_angle_gamma 90. _cell_volume 3019.1(9) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54184 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 20.33 _cell_measurement_theta_max 25.73 _exptl_absorpt_coefficient_mu 0.87 _cell_measurement_temperature 293 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colourless' _chemical_compound_source 'synthesis' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 5664 _reflns_number_total 4499 _reflns_number_observed 1593 _reflns_observed_criterion I>=3\s(I) _diffrn_reflns_av_R_equivalents 'not available' _diffrn_reflns_theta_max 70 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 5 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 180 _diffrn_standards_decay_% none _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.052 _refine_ls_wR_factor_obs 0.064 _refine_ls_goodness_of_fit_obs 2.3 _refine_ls_number_reflns 1593 _refine_ls_number_parameters 433 _refine_ls_hydrogen_treatment 'refU' _refine_ls_weighting_scheme '1/\s^2^(F)' _refine_ls_shift/esd_max 0.01 _refine_diff_density_max 0.580 _refine_diff_density_min -0.491 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O(1) .0956(1) .7991(1) .2300(2) 2.91(4) C(2) .1171(1) .7228(1) .2162(3) 2.43(6) C(3) .0863(1) .6562(1) .2437(4) 2.96(6) C(4) .0305(1) .6613(1) .2915(3) 2.78(6) O(4) .0017(1) .5997(1) .3079(3) 3.91(5) C(10) .0100(1) .7428(1) .3166(3) 2.58(6) C(9) .0431(1) .8090(1) .2795(3) 2.48(6) C(5) -.0422(1) .7589(1) .3728(4) 3.17(7) C(6) -.0607(1) .8368(1) .3874(4) 3.32(7) C(7) -.0273(1) .9022(1) .3410(4) 2.86(6) O(7) -.0486(1) .9775(1) .3504(3) 3.72(5) C(8) .0250(1) .8887(1) .2889(4) 2.89(6) C(1') .1744(1) .7260(1) .1708(3) 2.38(5) C(2') .2075(1) .6562(1) .1611(3) 2.45(6) O(2') .1876(1) .5805(1) .1985(2) 3.11(4) C(2'1) .1776(1) .5297(2) .0444(5) 5.00(10) C(3') .2619(1) .6630(1) .1258(3) 2.62(6) O(3') .2935(1) .5940(1) .1333(2) 3.23(5) C(3'1) .3152(1) .5713(2) -.0357(4) 3.97(8) C(4') .2849(1) .7392(2) .0938(3) 2.82(6) O(4') .3390(1) .7384(1) .0667(3) 3.94(3) C(4'1) .3655(1) .8130(2) .0305(4) 4.30(8) C(5') .2526(1) .8080(1) .0949(4) 2.97(6) C(6') .1983(1) .8007(1) .1351(3) 2.75(6) O(1*) .4054(1) 1.0388(1) .2202(2) 3.08(4) C(2*) .3807(1) 1.1122(1) .2452(4) 3.01(6) C(3*) .4087(1) 1.1801(2) .2861(4) 3.73(7) C(4*) .4676(1) 1.1810(2) .3021(4) 3.43(7) O(4*) .4941(4) 1.2442(1) .3350(3) 4.61(6) C(10*) .4930(1) 1.1030(1) .2752(4) 2.93(6) C(9*) .4612(1) 1.0344(1) .2368(3) 2.78(6) C(5*) .5498(1) 1.0925(2) .2830(4) 3.29(7) C(6*) .5723(1) 1.0181(2) .2523(4) 3.46(7) C(7*) .5390(1) .9499(1) .2170(4) 3.20(7) O(7*) .5640(1) .8785(1) .1880(3) 4.55(6) C(8*) .4830(1) .9578(1) .2109(4) 3.08(6) C(1'*) .3212(1) 1.1044(1) .2200(4) 2.83(6) C(2'*) .2862(1) 1.1429(1) .3359(3) 2.71(6) O(2'*) .3063(1) 1.1905(1) .4743(3) 3.70(5) C(2'1*) .3049(1) 1.1520(2) .6476(4) 4.53(9) C(3'*) .2303(1) 1.1338(1) .3108(3) 2.68(6) O(3'*) .1963(1) 1.1700(1) .4283(2) 3.35(5) C(3'1*) .1812(1) 1.2504(2) .3828(5) 5.26(10) C(4'*) .2081(1) 1.0857(1) .1708(3) 2.80(6) O(4'*) .1531(1) 1.0823(1) .1618(3) 3.63(5) C(4'1*) .1267(1) 1.0390(2) .0165(4) 4.33(8) C(5'*) .2423(1) 1.0465(2) .0558(3) 3.00(6) C(6'*) .2984(1) 1.0566(1) .0818(4) 3.14(7) H(3) .1044 .5963 .2298 2.96 H(5) -.0683 .7079 .4024 3.17 H(6) -.1011 .8485 .4329 3.32 H(8) .0516 .9388 .2566 2.89 H(2'1A) .2144 .5213 -.0235 5.00 H(2'1B) .1613 .4721 .0854 5.00 H(2'1C) .1474 .5599 -.0461 5.00 H(3'1A) .3405 .6205 -.0820 3.97 H(3'1B) .3395 .5170 -.0181 3.97 H(3'1C) .2823 .5605 -.1339 3.97 H(4'1A) .3612 .8552 .1405 4.30 H(4'1B) .4082 .8021 .0123 4.30 H(4'1C) .3471 .8395 -.0915 4.30 H(5') .2699 .8670 .0639 2.97 H(6') .1738 .8559 .1402 2.75 H(3*) .3866 1.2362 .3083 3.73 H(5*) .5759 1.1448 .3140 3.29 H(6*) .6162 1.0109 .2554 3.46 H(8*) .4568 .9052 .1871 3.08 H(2'1*A) .3281 1.0965 .6510 4.53 H(2'1*B) .3213 1.1933 .7508 4.53 H(2'1*C) .2627 1.1383 .6763 4.53 H(3'1*A) .1606 1.2514 .2514 5.26 H(3'1*B) .1549 1.2745 .4811 5.26 H(3'1*C) .2177 1.2881 .3801 5.26 H(4'1*A) .1393 .9757 .0197 4.33 H(4'1*B) .0829 1.0418 .0279 4.33 H(4'1*C) .1370 1.0659 -.1097 4.33 H(5'*) .2254 1.0083 -.0526 3.00 H(6'*) .3252 1.0270 -.0096 3.14 _cod_database_code 2003595