#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000199.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000199 loop_ _publ_author_name 'Vichet, A.' 'Galy, J. P.' 'Baldy, A.' 'Barbe, J.' 'Feneau-Dupont, J.' 'Declercq, J.-P.' _publ_section_title ; Structures of two crown-ether derivatives of 9-acridone ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2508 _journal_page_last 2510 _journal_volume 47 _journal_year 1991 _chemical_formula_moiety 'C26 H33 N1 O8,3(H2 O1)' _chemical_formula_sum 'C26 H39 N O11' _chemical_formula_weight 541.6 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.600(10) _cell_angle_beta 78.580(10) _cell_angle_gamma 81.480(10) _cell_formula_units_Z 2 _cell_length_a 7.3890(10) _cell_length_b 13.2550(10) _cell_length_c 14.448(2) _cell_volume 1371.7(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 0.868 _exptl_crystal_density_diffrn 1.31 _exptl_crystal_F_000 580 _[local]_cod_data_source_file ha0066.cif _[local]_cod_data_source_block ha0066a _[local]_cod_chemical_formula_sum_orig 'C26 H39 N1 O11' _cod_original_cell_volume 1371.7(2) _cod_database_code 2000199 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .1549(4) .8047(2) 1.1269(2) .0480(10) O2 .0910(3) .75230(10) 1.20660(10) .0630(10) C3 .0836(4) .6453(2) 1.2011(2) .0560(10) C4 -.0989(4) .6246(2) 1.1798(2) .0540(10) O5 -.0929(3) .63290(10) 1.08170(10) .0520(10) C6 -.2615(4) .6172(2) 1.0556(2) .0560(10) C7 -.2273(4) .6091(2) .9500(2) .0600(10) O8 -.1903(3) .70380(10) .90870(10) .0550(10) C9 -.1205(4) .6935(2) .8106(2) .0570(10) C10 -.0800(4) .7956(2) .7732(2) .0500(10) O11 -.0198(2) .78730(10) .67390(10) .0520(10) C12 .0372(4) .8785(2) .6337(2) .0480(10) C13 .0806(4) .8681(2) .5284(2) .0510(10) O14 .2241(2) .78570(10) .50050(10) .0490(10) C15 .2486(4) .7627(2) .4027(2) .0530(10) C16 .4322(3) .6976(2) .3711(2) .0490(10) O17 .5794(2) .75800(10) .36250(10) .0440(10) C18 .7167(3) .7243(2) .4168(2) .0490(10) C19 .6492(4) .7421(2) .5210(2) .0460(10) O20 .6111(2) .84950(10) .53790(10) .0440(10) C21 .5366(3) .8797(2) .6293(2) .0370(10) C22 .5045(3) .9850(2) .6455(2) .0450(10) C23 .4353(4) 1.0241(2) .7343(2) .0460(10) C24 .3890(3) .9600(2) .8117(2) .0370(10) N25 .3232(3) .99880(10) .90210(10) .0410(10) C26 .2696(3) .9349(2) .9761(2) .0400(10) C27 .1968(4) .9734(2) 1.0685(2) .0510(10) C28 .1429(4) .9103(2) 1.1409(2) .0530(10) C29 .2244(3) .7648(2) 1.0379(2) .0410(10) C30 .2836(3) .8287(2) .9627(2) .0360(10) C31 .3586(3) .7833(2) .8695(2) .0360(10) C32 .4133(3) .8541(2) .7945(2) .0340(10) C33 .4888(3) .8154(2) .7027(2) .0360(10) C34 .3094(5) 1.1084(2) .9192(2) .0580(10) O35 .3729(2) .69010(10) .85590(10) .0460(10) O36 .4443(4) .5493(2) .7062(2) .0760(10) O37 .1523(4) .5780(2) .5935(2) .0760(10) O38 .8079(4) .4981(2) .5952(2) .0820(10) H3A .1947(4) .6117(2) 1.1460(2) ? H3B .0994(4) .6108(2) 1.2680(2) ? H4A -.2113(4) .6794(2) 1.2167(2) ? H4B -.1221(4) .5486(2) 1.2025(2) ? H6A -.3052(4) .5478(2) 1.0872(2) ? H6B -.3686(4) .6809(2) 1.0794(2) ? H7A -.3498(4) .5886(2) .9293(2) ? H7B -.1095(4) .5509(2) .9261(2) ? H9A .0052(4) .6385(2) .7972(2) ? H9B -.2243(4) .6685(2) .7770(2) ? H10A .0286(4) .8188(2) .8045(2) ? H10B -.2043(4) .8513(2) .7899(2) ? H12A -.0733(4) .9415(2) .6543(2) ? H12B .1605(4) .8925(2) .6579(2) ? H13A .1249(4) .9376(2) .4975(2) ? H13B -.0432(4) .8546(2) .5044(2) ? H15A .1381(4) .7223(2) .3913(2) ? H15B .2447(4) .8326(2) .3626(2) ? H16A .4354(3) .6637(2) .3035(2) ? H16B .4508(3) .6381(2) .4223(2) ? H18A .7610(3) .6436(2) .4047(2) ? H18B .8340(3) .7648(2) .3935(2) ? H19A .7559(4) .7083(2) .5584(2) ? H19B .5239(4) .7083(2) .5448(2) ? H22 .5360(3) 1.0362(2) .5871(2) ? H23 .4146(4) 1.1056(2) .7452(2) ? H27 .1835(4) 1.0543(2) 1.0816(2) ? H28 .0902(4) .9418(2) 1.2109(2) ? H29 .2335(3) .6840(2) 1.0260(2) ? H33 .5090(3) .7341(2) .6902(2) ? H34A .251(5) 1.146(3) .883(2) ? H34B .453(4) 1.136(2) .884(2) ? H34C .298(4) 1.128(2) .976(2) ? H36A .582(4) .408(3) .241(2) ? H36B .621(5) .444(3) .324(3) ? H37A .884(5) .360(3) .397(2) ? H37B .835(5) .441(3) .452(3) ? H38A 1.107(5) .471(3) .409(2) ? H38B 1.266(5) .490(3) .375(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O2 C1 1.369(3) C28 C1 1.407(4) C29 C1 1.373(3) C3 O2 1.433(3) C4 C3 1.499(4) O5 C4 1.411(3) C6 O5 1.415(3) C7 C6 1.500(4) O8 C7 1.418(3) C9 O8 1.411(3) C10 C9 1.494(4) O11 C10 1.418(3) C12 O11 1.413(3) C13 C12 1.496(4) O14 C13 1.410(3) C15 O14 1.424(3) C16 C15 1.489(4) O17 C16 1.428(3) C18 O17 1.417(3) C19 C18 1.502(3) O20 C19 1.426(3) C21 O20 1.370(3) C22 C21 1.399(3) C33 C21 1.370(3) C23 C22 1.368(3) C24 C23 1.406(3) N25 C24 1.383(3) C32 C24 1.411(3) C26 N25 1.380(3) C34 N25 1.465(3) C27 C26 1.414(3) C30 C26 1.411(3) C28 C27 1.358(4) C30 C29 1.403(3) C31 C30 1.459(3) C32 C31 1.451(3) O35 C31 1.241(2) C33 C32 1.410(3) H3A C3 1.080 H3B C3 1.080 H4A C4 1.080 H4B C4 1.080 H6A C6 1.080 H6B C6 1.080 H7A C7 1.080 H7B C7 1.080 H9A C9 1.080 H9B C9 1.080 H10A C10 1.080 H10B C10 1.080 H12A C12 1.080 H12B C12 1.080 H13A C13 1.080 H13B C13 1.080 H15A C15 1.080 H15B C15 1.080 H16A C16 1.080 H16B C16 1.080 H18A C18 1.080 H18B C18 1.080 H19A C19 1.080 H19B C19 1.080 H22 C22 1.080 H23 C23 1.080 H27 C27 1.080 H28 C28 1.080 H29 C29 1.080 H33 C33 1.080 H34A C34 0.85(3) H34B C34 1.19(3) H34C C34 0.85(3)