#------------------------------------------------------------------------------ #$Date: 2008-03-02 14:49:07 +0100 (Sun, 02 Mar 2008) $ #$Revision: 201 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003249.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_2003249 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 531 _journal_page_last 533 _publ_section_title ; 3-(2-Benzothiazolyl)-7-(diethylamino)coumarin ; _chemical_formula_sum 'C20 H18 N2 O2 S1' _chemical_formula_weight 350.43 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.962(1) _cell_length_b 11.136(2) _cell_length_c 8.922(1) _cell_angle_alpha 95.14(1) _cell_angle_beta 104.50(1) _cell_angle_gamma 86.74(1) _cell_volume 858.0(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.356 _exptl_crystal_density_meas ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 42.38 _cell_measurement_theta_max 49.37 _exptl_absorpt_coefficient_mu 0.1945 _cell_measurement_temperature 296.0 _exptl_crystal_description 'needle' _exptl_crystal_size_max 1.00 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_colour 'orange' _chemical_compound_source 'Sigma Chemical Co.,St. Louis, Mo.,USA' _diffrn_measurement_device 'AFC6S' _diffrn_measurement_method '\w/2\q scans (speed 8.0\% min^-1^ in \w)' _exptl_absorpt_correction_type 'empirical (\y scans)' _exptl_absorpt_correction_T_min 0.981 _exptl_absorpt_correction_T_max 1.000 _diffrn_reflns_number 3226 _reflns_number_total 3010 _reflns_number_observed 2123 _reflns_observed_criterion I>3.0\s(I) _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.60 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0359 _refine_ls_wR_factor_obs 0.0413 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.528 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2123 _refine_ls_number_parameters 299 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme ;w = 4F~o~^2^/\s^2^(F~o~^2^) where \s(F^2^) = [S^2^(C + 4B) + (\rF~o~^2^)^2^] ; _refine_ls_shift/esd_max 0.4404 _refine_diff_density_max 0.16 _refine_diff_density_min -0.22 _refine_ls_extinction_method ; Type 2, Gaussian, isotropic (Zachariasen, 1963) ; _refine_ls_extinction_coef 1.2790E-6(1) loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.002 0.002 H 'International Tables' 0.000 0.000 O 'International Tables' 0.008 0.006 N 'International Tables' 0.004 0.003 S 'International Tables' 0.110 0.124 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ##;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, ##1988) ##; ##;TEXSAN: PROCESS (Molecular Structure Corporation, 1985) ##; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S1' 0.53462(6) 0.44911(5) 0.30382(6) 0.0440 O1 0.1364(1) 0.69047(10) 0.0719(1) 0.0406 O11 0.3324(2) 0.6513(1) 0.2674(2) 0.0548 N3' 0.4428(2) 0.3225(1) 0.0409(2) 0.0402 N12 -0.2867(2) 0.8045(1) -0.3372(2) 0.0433 C2 0.2597(2) 0.6171(2) 0.1396(2) 0.0395 C2' 0.4139(2) 0.4225(2) 0.1172(2) 0.0369 C3 0.2872(2) 0.5054(2) 0.0509(2) 0.0339 C4 0.1928(2) 0.4778(2) -0.0911(2) 0.0369 C4' 0.6247(2) 0.1473(2) 0.0813(2) 0.0483 C5 -0.0316(2) 0.5341(2) -0.3049(2) 0.0396 C5' 0.7455(2) 0.0930(2) 0.1816(3) 0.0539 C6 -0.1461(2) 0.6146(2) -0.3637(2) 0.0416 C6' 0.8087(2) 0.1470(2) 0.3288(3) 0.0542 C7 -0.1714(2) 0.7251(2) -0.2778(2) 0.0371 C7' 0.7525(2) 0.2567(2) 0.3787(2) 0.0507 C8 -0.0716(2) 0.7457(2) -0.1296(2) 0.0383 C8' 0.6303(2) 0.3127(2) 0.2767(2) 0.0401 C9 0.0432(2) 0.6633(2) -0.0743(2) 0.0352 C9' 0.5657(2) 0.2585(2) 0.1285(2) 0.0391 C10 0.0694(2) 0.5552(2) -0.1583(2) 0.0339 C13 -0.3096(2) 0.9190(2) -0.2511(2) 0.0478 C14 -0.3823(3) 0.7855(2) -0.4955(2) 0.0540 C15 -0.2044(3) 1.0165(2) -0.2631(3) 0.0725 C16 -0.3058(4) 0.8155(3) -0.6189(3) 0.0830 H4 0.211(2) 0.400(1) -0.146(2) 0.036(5) H4' 0.583(2) 0.108(2) -0.014(2) 0.064(6) H5 -0.017(2) 0.462(2) -0.362(2) 0.048(5) H5' 0.788(2) 0.015(2) 0.152(2) 0.053(6) H6 -0.212(2) 0.596(2) -0.460(2) 0.054(6) H6' 0.893(2) 0.111(2) 0.399(2) 0.053(6) H7' 0.792(2) 0.298(2) 0.481(2) 0.058(6) H8 -0.083(2) 0.819(1) -0.069(2) 0.038(5) H13A -0.419(2) 0.944(2) -0.286(2) 0.060(6) H13B -0.303(2) 0.904(2) -0.142(2) 0.051(5) H14B -0.410(2) 0.701(2) -0.514(2) 0.050(5) H15A -0.222(3) 1.035(2) -0.366(3) 0.108(9) H15B -0.224(3) 1.084(2) -0.210(3) 0.100(9) H15C -0.094(3) 0.994(2) -0.227(3) 0.112(9) H16A -0.293(3) 0.895(2) -0.611(3) 0.111(9) H16B -0.367(3) 0.789(2) -0.719(3) 0.101(8) H16C -0.201(3) 0.778(2) -0.606(3) 0.084(8) H14A -0.479(2) 0.835(2) -0.500(2) 0.080(7) 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' 0.0475(3) -0.0035(2) 0.0062(2) 0.0443(3) -0.0053(2) 0.0366(2) O1 0.0483(7) -0.0010(6) 0.0033(6) 0.0353(7) -0.0074(5) 0.0328(6) O11 0.0602(9) 0.0001(7) -0.0037(7) 0.0517(8) -0.0143(6) 0.0403(8) N3' 0.0418(8) -0.0009(7) 0.0097(7) 0.0415(9) -0.0028(7) 0.0362(8) N12 0.0471(9) 0.0006(7) 0.0064(7) 0.0380(9) -0.0007(7) 0.0414(9) C2 0.044(1) -0.0084(9) 0.0115(8) 0.037(1) -0.0038(8) 0.0376(10) C2' 0.0408(10) -0.0097(8) 0.0132(8) 0.039(1) -0.0026(8) 0.0329(9) C3 0.0357(9) -0.0054(8) 0.0107(7) 0.0351(10) -0.0004(8) 0.0320(9) C4 0.0424(10) -0.0071(8) 0.0158(8) 0.034(1) -0.0051(8) 0.0365(9) C4' 0.052(1) 0.0008(10) 0.0178(9) 0.047(1) -0.0028(10) 0.047(1) C5 0.049(1) -0.0045(9) 0.0109(8) 0.033(1) -0.0073(8) 0.0355(9) C5' 0.059(1) 0.009(1) 0.025(1) 0.046(1) 0.006(1) 0.060(1) C6 0.044(1) -0.0079(9) 0.0045(8) 0.044(1) -0.0042(9) 0.0341(10) C6' 0.048(1) 0.007(1) 0.013(1) 0.060(1) 0.017(1) 0.056(1) C7 0.0400(10) -0.0073(8) 0.0124(8) 0.0344(10) -0.0002(8) 0.0385(10) C7' 0.049(1) -0.003(1) 0.0079(9) 0.059(1) 0.006(1) 0.043(1) C8 0.045(1) -0.0026(8) 0.0126(8) 0.0317(10) -0.0047(8) 0.0381(10) C8' 0.0404(10) -0.0027(9) 0.0131(8) 0.041(1) 0.0022(8) 0.041(1) C9 0.0388(9) -0.0109(8) 0.0096(7) 0.0376(10) -0.0025(8) 0.0299(9) C9' 0.0403(10) -0.0049(9) 0.0141(8) 0.043(1) 0.0019(8) 0.0369(9) C10 0.0401(10) -0.0054(8) 0.0115(7) 0.0308(9) -0.0033(7) 0.0317(9) C13 0.051(1) 0.0047(10) 0.0148(10) 0.043(1) -0.0002(9) 0.049(1) C14 0.058(1) -0.001(1) -0.003(1) 0.046(1) 0.0017(10) 0.049(1) C15 0.097(2) -0.010(1) 0.038(1) 0.041(1) -0.009(1) 0.086(2) C16 0.126(2) -0.020(2) 0.011(2) 0.075(2) 0.007(1) 0.046(1)