#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003305.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_2003305 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 754 _journal_page_last 756 _publ_section_title ; Structure of a Dimeric Uracil Derivative ; _chemical_formula_moiety 'C14 H18 N4 O5' _chemical_formula_sum 'C14 H18 N4 O5' _chemical_formula_weight 322.32 _symmetry_space_group_name_H-M 'P -1' _cell_length_a 9.326(2) _cell_length_b 11.991(3) _cell_length_c 7.964(1) _cell_angle_alpha 94.58(2) _cell_angle_beta 105.39(2) _cell_angle_gamma 113.84(3) _cell_volume 767.5(3) _cell_formula_units_z 2 _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_meas ? _diffrn_radiation_type 'CuK\a~1~' _diffrn_radiation_wavelength 1.5405 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 28.0 _cell_measurement_theta_max 30.0 _exptl_absorpt_coefficient_mu 0.865 _cell_measurement_temperature 297 _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.50 _exptl_crystal_colour 'clear' _chemical_compound_source ; chemical synthesis ; _diffrn_measurement_device 'Rigaku AFC-5' _diffrn_measurement_method '\w/2\q scans' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2531 _reflns_number_total 2288 _reflns_number_observed 2099 _reflns_observed_criterion '>3sigma(F)' _diffrn_reflns_av_R_equivalents 0.013 _diffrn_reflns_theta_max 60 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <3 _refine_ls_structure_factor_coef 'Fsqd' _refine_ls_R_factor_obs 0.042 _refine_ls_wR_factor_obs 0.043 _refine_ls_goodness_of_fit_obs 1.81 _refine_ls_number_reflns 2099 _refine_ls_number_parameters 280 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F) + 0.005F^2^]' _refine_ls_shift/esd_max 0.18 _refine_diff_density_max 0.14 _refine_diff_density_min -0.24 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source IntTabIV _Computing_structure_refinement 'RCRYSTAN (Rigaku Corporation, 1985b)' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 0.3659(2) 0.8898(1) 0.6150(2) 0.039(1) C2 0.5234(2) 0.9201(1) 0.7236(2) 0.041(1) C3 0.6320(2) 0.8925(1) 0.6708(2) 0.043(1) C4 0.5830(2) 0.8300(1) 0.4882(2) 0.046(1) N5 0.4244(2) 0.8048(1) 0.3857(2) 0.046(1) C6 0.3092(2) 0.8286(1) 0.4390(2) 0.043(1) C7 0.8014(3) 0.9241(2) 0.7940(3) 0.061(1) O8 0.8101(2) 0.8206(1) 0.8643(2) 0.076(1) C9 0.7393(3) 0.7975(2) 1.0033(3) 0.074(1) C10 0.7432(5) 0.6827(3) 1.0597(5) 0.105(2) O11 0.6707(2) 0.8016(1) 0.4208(2) 0.070(1) O12 0.1703(1) 0.8002(1) 0.3406(2) 0.059(1) C13 0.2472(2) 0.9132(2) 0.6864(3) 0.047(1) C14 0.1324(2) 0.7970(1) 0.7275(2) 0.042(1) C15 -0.0218(2) 0.7267(2) 0.6169(3) 0.047(1) N16 -0.1263(2) 0.6159(1) 0.6448(2) 0.044(1) C17 -0.0775(2) 0.5714(1) 0.7910(2) 0.046(1) N18 0.0793(2) 0.6453(1) 0.9064(2) 0.046(1) C19 0.1923(2) 0.7564(1) 0.8846(2) 0.044(1) C20 -0.2896(2) 0.5379(2) 0.5097(3) 0.059(1) C21 -0.2779(5) 0.4529(3) 0.3710(4) 0.086(1) O22 -0.1677(1) 0.4716(1) 0.8175(2) 0.058(1) O23 0.3328(1) 0.8110(1) 0.9953(1) 0.053(1) H2 0.545(2) 0.960(2) 0.844(3) 0.03(1) H5 0.392(3) 0.773(2) 0.267(3) 0.04(1) H7a 0.836(3) 0.994(2) 0.899(3) 0.04(1) H7b 0.877(3) 0.946(2) 0.721(3) 0.04(1) H9a 0.619(3) 0.802(2) 0.961(3) 0.05(1) H9b 0.819(3) 0.880(2) 1.108(3) 0.05(1) H10a 0.692(3) 0.665(2) 1.149(4) 0.06(1) H10b 0.869(3) 0.695(2) 1.111(3) 0.06(1) H10c 0.675(3) 0.597(2) 0.950(4) 0.06(1) H13a 0.181(2) 0.939(2) 0.590(3) 0.02(1) H13b 0.310(2) 0.983(2) 0.795(3) 0.03(1) H15 -0.070(2) 0.752(2) 0.507(3) 0.03(1) H18 0.117(3) 0.610(2) 1.011(3) 0.04(1) H20a -0.333(2) 0.597(2) 0.450(3) 0.03(1) H20b -0.350(3) 0.495(2) 0.579(3) 0.04(1) H21a -0.232(3) 0.400(2) 0.429(3) 0.04(1) H21b -0.209(3) 0.502(2) 0.303(3) 0.05(1) H21c -0.391(3) 0.400(2) 0.285(4) 0.06(1) 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 N1 0.0366(9) 0.0119(8) 0.0127(7) 0.0331(9) 0.0070(7) 0.0339(9) C2 0.0423(13) 0.0102(10) 0.0093(10) 0.0318(1) 0.0045(9) 0.0312(12) C3 0.0386(12) 0.0118(10) 0.0115(10) 0.0360(1) 0.0077(9) 0.0370(12) C4 0.0444(13) 0.0150(10) 0.0163(11) 0.0364(2) 0.0113(9) 0.0419(13) N5 0.0447(11) 0.0141(9) 0.0110(8) 0.0439(1) 0.0003(8) 0.0306(10) C6 0.0416(13) 0.0094(10) 0.0118(10) 0.0340(1) 0.0089(9) 0.0346(12) C7 0.0430(14) 0.0214(13) 0.0112(12) 0.0676(8) 0.0098(13) 0.0498(16) O8 0.0701(12) 0.0528(11) 0.0216(9) 0.0934(4) 0.0196(9) 0.0471(10) C9 0.0735(19) 0.0479(18) 0.0245(14) 0.0856(2) 0.0159(15) 0.0465(16) C10 0.1192(32) 0.0775(27) 0.0429(23) 0.1087(9) 0.0361(22) 0.0696(23) O11 0.0643(11) 0.0387(10) 0.0290(9) 0.0735(2) 0.0100(9) 0.0561(11) O12 0.0399(9) 0.0153(8) 0.0042(7) 0.0680(1) 0.0063(8) 0.0435(9) C13 0.0445(13) 0.0181(10) 0.0203(11) 0.0354(2) 0.0120(10) 0.0481(14) C14 0.0401(12) 0.0181(10) 0.0189(10) 0.0354(1) 0.0097(9) 0.0399(12) C15 0.0426(13) 0.0225(11) 0.0197(11) 0.0416(2) 0.0152(10) 0.0455(13) N16 0.0364(10) 0.0144(8) 0.0116(8) 0.0385(9) 0.0099(8) 0.0417(10) C17 0.0458(13) 0.0151(11) 0.0161(10) 0.0382(2) 0.0081(10) 0.0384(13) N18 0.0447(11) 0.0077(8) 0.0104(8) 0.0393(1) 0.0099(8) 0.0339(10) C19 0.0446(13) 0.0128(10) 0.0173(10) 0.0373(2) 0.0043(9) 0.0337(12) C20 0.0368(14) 0.0133(12) 0.0037(12) 0.0542(6) 0.0194(13) 0.0613(17) C21 0.1005(28) 0.0245(19) -0.0029(20) 0.0534(9) -0.0017(16) 0.0597(20) O22 0.0522(10) 0.0056(8) 0.0124(8) 0.0432(9) 0.0164(8) 0.0520(10) O23 0.0479(9) 0.0057(8) 0.0092(7) 0.0487(9) 0.0046(7) 0.0357(9)