#------------------------------------------------------------------------------ #$Date: 2008-03-27 08:01:47 +0000 (Thu, 27 Mar 2008) $ #$Revision: 304 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003217.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_2003217 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 277 _journal_page_last 279 _publ_section_title ; (E,E)-4-[3-(3,5-Dichloro-2-hydroxyphenylazo)-2-morpholino -2-butenoyl]morpholine ; loop_ _publ_author_name 'Matthias Ramm' 'Hendrik Baumann' 'Klaus Kirschke' _chemical_formula_moiety 'C18 H22 Cl2 N4 O4' _chemical_formula_sum 'C18 H22 Cl2 N4 O4' _chemical_formula_weight 429.30 loop_ _symmetry_equiv_pos_as_xyz 'X,Y,Z' '1/2+X,1/2-Y,1/2+Z' '-X,-Y,-Z' '1/2-X,1/2+Y,1/2-Z' _symmetry_space_group_name_H-M 'P 21/n ' _cell_length_a 14.9821(9) _cell_length_b 5.9131(7) _cell_length_c 23.502(2) _cell_angle_alpha 90 _cell_angle_beta 105.99(1) _cell_angle_gamma 90 _cell_volume 2001.6(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.424 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 36 _cell_measurement_theta_max 40 _exptl_absorpt_coefficient_mu 3.24 _cell_measurement_temperature 298 _exptl_crystal_description Prism _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_colour Orange _refine_ls_extinction_coef '1.87 x 10^-6^' _atom_type_symbol ? _atom_type_scat_source ;International Tables for X-ray Crystallography (1974, Vol. IV ) ; _atom_type_scat_dispersion_real ? _atom_type_scat_dispersion_imag ? _refine_ls_abs_structure_Flack 0 _computing_data_collection ;Enraf-Nonius CAD4 Software (Enraf-Nonius, 1988) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl1 0.26296(4) 0.9411(2) 0.05295(3) 0.0829(2) Cl2 0.31115(5) 0.3363(2) 0.23047(4) 0.0866(3) O1 0.6863(1) 0.5948(3) 0.39136(7) 0.0505(4) O2 0.4186(1) 0.9824(3) 0.41760(7) 0.0576(5) O3 0.9798(1) 0.8448(3) 0.44071(7) 0.0643(6) O4 0.4839(1) 0.5773(3) 0.28123(7) 0.0635(5) N1 0.5999(1) 0.8746(3) 0.41505(7) 0.0396(5) N2 0.7993(1) 1.0310(3) 0.39646(7) 0.0450(5) N3 0.5922(1) 0.9185(3) 0.28033(7) 0.0432(5) N4 0.5476(1) 0.9788(3) 0.22727(7) 0.0490(5) C1 0.7147(1) 0.9672(4) 0.36269(8) 0.0390(5) C2 0.6648(1) 0.7943(3) 0.39071(8) 0.0370(5) C3 0.5705(2) 1.1098(4) 0.4148(1) 0.0494(6) C4 0.4669(2) 1.1214(4) 0.3865(1) 0.0603(8) C5 0.4453(1) 0.7528(4) 0.4149(1) 0.0535(7) C6 0.5479(1) 0.7239(4) 0.4434(1) 0.0468(6) C7 0.8356(1) 0.9630(5) 0.45868(9) 0.0534(7) C8 0.9054(2) 0.7772(5) 0.4640(1) 0.0623(8) C9 0.9454(2) 0.9113(5) 0.3808(1) 0.0606(8) C10 0.8758(1) 1.0997(5) 0.3720(1) 0.0558(7) C11 0.6707(1) 1.0422(4) 0.30629(8) 0.0417(6) C12 0.6948(2) 1.2464(4) 0.2765(1) 0.0508(6) C13 0.4655(1) 0.8544(4) 0.20287(9) 0.0484(6) C14 0.4127(2) 0.9342(5) 0.1482(1) 0.0557(7) C15 0.3297(1) 0.8308(5) 0.1204(1) 0.0602(7) C16 0.2982(2) 0.6459(5) 0.1449(1) 0.0653(8) C17 0.3507(2) 0.5656(5) 0.1986(1) 0.0599(7) C18 0.4350(1) 0.6655(4) 0.2290(1) 0.0522(6) H4O 0.526(2) 0.680(6) 0.294(1) 0.24(2) H14 0.434(1) 1.064(4) 0.1302(9) 0.11(1) H16 0.243(2) 0.586(4) 0.124(1) 0.14(2) H31 0.603(2) 1.197(4) 0.396(1) 0.12(1) H32 0.583(2) 1.156(4) 0.460(1) 0.12(1) H41 0.444(2) 1.275(4) 0.390(1) 0.13(1) H42 0.454(2) 1.069(4) 0.344(1) 0.15(2) H51 0.410(2) 0.664(4) 0.438(1) 0.12(1) H52 0.430(2) 0.704(4) 0.3738(9) 0.11(1) H61 0.567(2) 0.569(4) 0.439(1) 0.12(1) H62 0.561(2) 0.761(4) 0.488(1) 0.12(1) H71 0.784(2) 0.928(4) 0.4744(9) 0.12(1) H72 0.865(2) 1.102(4) 0.481(1) 0.12(1) H81 0.876(2) 0.643(5) 0.447(1) 0.16(2) H82 0.927(2) 0.740(4) 0.506(1) 0.14(2) H91 1.001(2) 0.952(5) 0.366(1) 0.16(2) H92 0.913(2) 0.775(4) 0.358(1) 0.15(2) H101 0.905(2) 1.240(5) 0.392(1) 0.15(2) H102 0.854(2) 1.133(4) 0.330(1) 0.12(1) H121 0.738(2) 1.342(4) 0.306(1) 0.14(2) H122 0.728(2) 1.220(4) 0.247(1) 0.13(1) H123 0.632(2) 1.331(4) 0.256(1) 0.14(2) 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 Cl1 0.0505(3) -0.0207(4) -0.0091(3) 0.1230(6) 0.0131(4) 0.0607(3) Cl2 0.0696(3) -0.0155(4) 0.0272(3) 0.0880(5) -0.0301(3) 0.1042(5) O1 0.0496(7) -0.0034(7) 0.0212(6) 0.0396(8) 0.0049(6) 0.0654(8) O2 0.0423(6) -0.0025(8) 0.0213(6) 0.0559(9) 0.0075(7) 0.0774(9) O3 0.0390(7) -0.0009(9) 0.0044(6) 0.094(1) 0.0019(8) 0.0544(8) O4 0.0584(8) -0.0033(8) 0.0094(7) 0.072(1) -0.0153(8) 0.0564(8) N1 0.0377(7) 0.0017(7) 0.0179(6) 0.0340(9) 0.0008(6) 0.0506(8) N2 0.0334(7) -0.0002(8) 0.0077(6) 0.058(1) -0.0078(8) 0.0417(8) N3 0.0362(7) -0.0052(8) 0.0076(6) 0.054(1) -0.0030(8) 0.0377(7) N4 0.0395(8) -0.0059(9) 0.0061(6) 0.064(1) -0.0051(8) 0.0402(8) C1 0.0332(7) -0.0053(9) 0.0108(6) 0.045(1) -0.0030(8) 0.0395(8) C2 0.0314(7) -0.0026(9) 0.0056(6) 0.039(1) -0.0002(8) 0.0383(9) C3 0.053(1) -0.001(1) 0.0265(8) 0.034(1) 0.0003(9) 0.067(1) C4 0.056(1) 0.005(1) 0.020(1) 0.045(1) 0.013(1) 0.080(2) C5 0.0449(9) -0.003(1) 0.0237(8) 0.054(1) -0.005(1) 0.067(1) C6 0.0461(9) 0.007(1) 0.0228(7) 0.041(1) 0.0023(9) 0.058(1) C7 0.0407(9) -0.006(1) 0.0073(8) 0.077(2) -0.010(1) 0.040(1) C8 0.048(1) 0.009(1) 0.003(1) 0.082(2) -0.003(1) 0.051(1) C9 0.0421(9) -0.003(1) 0.0154(8) 0.087(2) -0.002(1) 0.054(1) C10 0.0380(9) 0.006(1) 0.0140(8) 0.070(2) -0.010(1) 0.060(1) C11 0.0356(8) -0.0040(9) 0.0089(7) 0.051(1) -0.0034(9) 0.0377(9) C12 0.048(1) 0.003(1) 0.0091(8) 0.057(1) -0.004(1) 0.045(1) C13 0.0356(8) -0.013(1) 0.0075(7) 0.064(1) -0.004(1) 0.043(1) C14 0.0408(9) -0.013(1) 0.0069(8) 0.076(2) -0.002(1) 0.047(1) C15 0.0357(9) -0.024(1) 0.0028(8) 0.089(2) 0.003(1) 0.051(1) C16 0.0344(9) -0.033(1) 0.0094(9) 0.092(2) -0.008(1) 0.067(1) C17 0.0429(9) -0.025(1) 0.0198(8) 0.073(2) -0.012(1) 0.066(1) C18 0.0412(9) -0.017(1) 0.0149(8) 0.066(1) -0.004(1) 0.051(1)