#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003714.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_2003714 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1383 _journal_page_last 1385 _publ_section_title ; A New Non-Peptide Angiotensin II Receptor Antagonist ; _chemical_formula_sum 'C30 H30 N6 O3 S' _chemical_formula_weight 554.66 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 30.328(3) _cell_length_b 15.279(2) _cell_length_c 12.499(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5792(2) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.272 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.0 _cell_measurement_theta_max 12.0 _exptl_absorpt_coefficient_mu 0.145 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.075 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3778 _reflns_number_total 3778 _reflns_number_observed 1536 _reflns_observed_criterion 'I> 2. sigma(I)' _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_theta_max 22.47 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0777 _refine_ls_wR_factor_obs 0.1281 _refine_ls_wR_factor_all 0.1530 _refine_ls_goodness_of_fit_obs 1.279 _refine_ls_goodness_of_fit_all 0.903 _refine_ls_number_reflns 3778 _refine_ls_number_parameters 363 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0486P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.253 _refine_diff_density_max 0.274 _refine_diff_density_min -0.191 _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 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123 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 S1 1 0.02846(4) 0.14608(6) 0.25053(9) 0.0679(3) O1 1 0.02915(8) 0.3107(2) 0.0899(2) 0.0696(9) O2 1 -0.08366(8) 0.1497(2) 0.5239(2) 0.0845(10) O3 1 -0.08249(9) 0.2793(2) 0.4436(2) 0.1109(12) N1 1 0.08190(8) 0.4365(2) 0.3426(2) 0.0453(9) N2 1 0.02587(8) 0.3523(2) 0.2641(2) 0.0429(8) N3 1 0.15092(10) -0.0374(2) 0.1866(2) 0.0741(11) N4 1 0.10656(11) -0.0369(2) 0.2044(2) 0.0772(12) N5 1 0.08562(9) -0.0119(2) 0.1199(2) 0.0633(10) N6 1 0.11693(8) 0.0031(2) 0.0455(2) 0.0527(9) H6 1 0.1072(7) 0.0272(15) -0.0230(19) 0.028(7) C1 1 0.10347(10) 0.4383(2) 0.2434(3) 0.0429(10) C2 1 0.04484(11) 0.3940(2) 0.3490(3) 0.0430(11) C3 1 0.04612(12) 0.3512(2) 0.1623(3) 0.0536(12) C4 1 0.08689(11) 0.3993(2) 0.1577(3) 0.0449(11) C5 1 -0.01586(10) 0.3045(2) 0.2738(3) 0.0462(11) H5A 1 -0.03070(10) 0.3052(2) 0.2051(3) 0.055 H5B 1 -0.03459(10) 0.3348(2) 0.3246(3) 0.055 C6 1 -0.01057(10) 0.2121(2) 0.3091(3) 0.0422(11) C7 1 -0.03325(10) 0.1672(2) 0.3862(3) 0.0470(11) C8 1 -0.01876(12) 0.0808(2) 0.3969(3) 0.0629(13) H8 1 -0.03072(12) 0.0417(2) 0.4459(3) 0.075 C9 1 0.01381(12) 0.0599(2) 0.3301(3) 0.0697(15) H9 1 0.02699(12) 0.0050(2) 0.3272(3) 0.084 C10 1 -0.06869(11) 0.2076(3) 0.4529(3) 0.0622(13) C11 1 -0.11848(12) 0.1824(3) 0.5914(3) 0.104(2) H11A 1 -0.12755(12) 0.1373(3) 0.6402(3) 0.157 H11B 1 -0.14310(12) 0.1996(3) 0.5479(3) 0.157 H11C 1 -0.10801(12) 0.2320(3) 0.6310(3) 0.157 C12 1 0.02285(11) 0.3861(2) 0.4545(3) 0.0598(13) H12A 1 -0.00395(11) 0.3533(2) 0.4468(3) 0.090 H12B 1 0.01617(11) 0.4434(2) 0.4815(3) 0.090 H12C 1 0.04210(11) 0.3565(2) 0.5036(3) 0.090 C13 1 0.10860(12) 0.3954(2) 0.0470(3) 0.0603(13) H13A 1 0.08598(12) 0.4004(2) -0.0075(3) 0.072 H13B 1 0.12847(12) 0.4447(2) 0.0391(3) 0.072 C14 1 0.13404(10) 0.3114(2) 0.0296(3) 0.0463(11) C15 1 0.14550(10) 0.2836(2) -0.0724(2) 0.0485(11) H15 1 0.13592(10) 0.3152(2) -0.1315(2) 0.058 C16 1 0.17098(11) 0.2095(2) -0.0872(3) 0.0557(12) H16 1 0.17906(11) 0.1936(2) -0.1563(3) 0.067 C17 1 0.18470(10) 0.1585(2) -0.0028(3) 0.0468(11) C18 1 0.17277(11) 0.1852(2) 0.0989(3) 0.0610(13) H18 1 0.18162(11) 0.1527(2) 0.1581(3) 0.073 C19 1 0.14766(12) 0.2601(2) 0.1129(3) 0.0623(12) H19 1 0.13971(12) 0.2761(2) 0.1820(3) 0.075 C20 1 0.21111(10) 0.0774(2) -0.0178(3) 0.0605(13) C21 1 0.24994(12) 0.0799(3) -0.0801(3) 0.0799(15) H21 1 0.25840(12) 0.1307(3) -0.1156(3) 0.096 C22 1 0.27538(13) 0.0032(3) -0.0870(3) 0.104(2) H22 1 0.30106(13) 0.0038(3) -0.1277(3) 0.124 C23 1 0.26354(14) -0.0713(3) -0.0361(4) 0.112(2) H23 1 0.28160(14) -0.1204(3) -0.0398(4) 0.135 C24 1 0.22532(12) -0.0745(3) 0.0204(4) 0.094(2) H24 1 0.21697(12) -0.1267(3) 0.0529(4) 0.113 C25 1 0.19849(11) -0.0014(2) 0.0304(3) 0.0597(12) C26 1 0.15634(11) -0.0122(2) 0.0871(3) 0.0497(12) C27 1 0.14637(10) 0.4871(2) 0.2435(3) 0.0575(12) H27A 1 0.16020(10) 0.4787(2) 0.3127(3) 0.069 H27B 1 0.16549(10) 0.4606(2) 0.1904(3) 0.069 C28 1 0.14415(10) 0.5831(2) 0.2217(4) 0.089(2) H28A 1 0.13174(10) 0.6134(2) 0.2829(4) 0.107 H28B 1 0.12553(10) 0.5942(2) 0.1601(4) 0.107 C29A 0.50 0.1926(2) 0.6170(3) 0.1993(7) 0.085(3) H29A 0.50 0.2137(2) 0.5860(3) 0.2437(7) 0.102 H29B 0.50 0.2004(2) 0.6083(3) 0.1248(7) 0.102 C30A 0.50 0.1923(4) 0.7143(4) 0.2269(10) 0.188(5) H30A 0.50 0.2211(4) 0.7385(4) 0.2146(10) 0.282 H30B 0.50 0.1845(4) 0.7217(4) 0.3007(10) 0.282 H30C 0.50 0.1712(4) 0.7439(4) 0.1826(10) 0.282 C29B 0.50 0.1885(2) 0.6295(3) 0.2392(6) 0.098(3) H29C 0.50 0.1900(2) 0.6490(3) 0.3130(6) 0.118 H29D 0.50 0.2120(2) 0.5875(3) 0.2283(6) 0.118 C30B 0.50 0.1962(3) 0.7072(4) 0.1667(7) 0.139(4) H30D 0.50 0.2247(3) 0.7320(4) 0.1814(7) 0.208 H30E 0.50 0.1738(3) 0.7505(4) 0.1791(7) 0.208 H30F 0.50 0.1951(3) 0.6886(4) 0.0934(7) 0.208 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 S1 0.0820(7) 0.0008(6) 0.0120(7) 0.0514(5) -0.0020(7) 0.0702(6) O1 0.080(2) -0.021(2) -0.0099(15) 0.079(2) -0.0011(14) 0.049(2) O2 0.076(2) -0.005(2) 0.013(2) 0.104(2) 0.023(2) 0.074(2) O3 0.107(2) 0.017(2) 0.062(2) 0.077(2) 0.039(2) 0.149(3) N1 0.051(2) 0.001(2) 0.004(2) 0.043(2) -0.002(2) 0.043(2) N2 0.0433(15) 0.000(2) 0.000(2) 0.0383(13) -0.004(2) 0.047(2) N3 0.071(2) 0.015(2) 0.003(2) 0.093(2) 0.018(2) 0.059(2) N4 0.086(2) 0.010(2) 0.011(2) 0.082(2) 0.016(2) 0.064(2) N5 0.063(2) 0.004(2) 0.006(2) 0.065(2) 0.017(2) 0.062(2) N6 0.048(2) 0.013(2) -0.008(2) 0.056(2) 0.004(2) 0.054(2) C1 0.046(2) -0.010(2) -0.005(2) 0.029(2) 0.010(2) 0.054(2) C2 0.045(2) -0.001(2) -0.001(2) 0.041(2) 0.003(2) 0.043(2) C3 0.067(2) 0.008(2) -0.003(2) 0.047(2) 0.006(2) 0.047(2) C4 0.046(2) -0.006(2) 0.002(2) 0.042(2) 0.011(2) 0.047(2) C5 0.051(2) -0.011(2) -0.007(2) 0.045(2) 0.004(2) 0.043(2) C6 0.049(2) -0.010(2) -0.009(2) 0.032(2) 0.006(2) 0.045(2) C7 0.041(2) 0.001(2) -0.007(2) 0.044(2) -0.007(2) 0.056(2) C8 0.076(3) -0.012(2) -0.009(2) 0.050(2) 0.002(2) 0.063(3) C9 0.087(3) -0.006(2) -0.006(3) 0.042(2) -0.005(2) 0.080(3) C10 0.047(2) -0.025(2) -0.001(2) 0.074(3) 0.018(2) 0.065(3) C11 0.070(3) 0.003(3) 0.030(3) 0.154(4) 0.042(3) 0.089(3) C12 0.059(2) -0.010(2) -0.002(2) 0.066(2) -0.003(2) 0.055(2) C13 0.070(3) -0.013(2) 0.003(2) 0.053(2) 0.022(2) 0.058(3) C14 0.052(2) -0.004(2) -0.004(2) 0.046(2) 0.016(2) 0.041(2) C15 0.056(2) -0.016(2) -0.005(2) 0.060(2) 0.004(2) 0.030(2) C16 0.066(2) 0.001(2) 0.005(2) 0.056(2) -0.010(2) 0.045(2) C17 0.041(2) -0.004(2) 0.004(2) 0.061(2) -0.007(2) 0.039(2) C18 0.072(3) 0.013(2) -0.011(2) 0.061(2) -0.002(2) 0.050(2) C19 0.085(3) 0.004(3) 0.001(2) 0.060(2) -0.008(2) 0.042(2) C20 0.046(2) 0.004(2) -0.006(2) 0.084(3) -0.009(2) 0.052(3) C21 0.046(2) -0.017(3) 0.021(3) 0.108(3) -0.021(3) 0.085(3) C22 0.049(2) 0.020(3) 0.013(3) 0.152(4) -0.054(4) 0.110(3) C23 0.091(4) 0.030(3) -0.016(3) 0.095(3) -0.028(4) 0.151(5) C24 0.067(3) 0.020(3) -0.015(3) 0.102(3) 0.000(3) 0.113(4) C25 0.052(2) 0.029(2) -0.010(2) 0.065(2) -0.009(2) 0.062(3) C26 0.040(2) 0.013(2) 0.003(2) 0.050(2) -0.002(2) 0.059(2) C27 0.056(2) -0.012(2) 0.000(2) 0.058(2) 0.017(2) 0.059(2) C28 0.073(3) -0.015(3) -0.023(3) 0.075(3) 0.020(3) 0.119(4)