#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011888.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_2011888 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 462 _journal_page_last 466 _publ_section_title ; Azole. 45. \"Uber 2,4-Dinitrophenylhydrazone von Morpholinonitroimidazolderivaten ; loop_ _publ_author_name 'Gzella, Andrzej' 'Wrzeciono, Urszula' 'P\"oppel, Wolfram' _chemical_formula_moiety 'C20 H25 N9 O8' _chemical_formula_sum 'C20 H25 N9 O8' _chemical_formula_weight 519.49 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.0664(6) _cell_length_b 12.3698(10) _cell_length_c 13.2280(13) _cell_angle_alpha 111.282(8) _cell_angle_beta 106.037(7) _cell_angle_gamma 90.735(6) _cell_volume 1172.55(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.471 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .73219(17) 1.07067(11) .30647(11) .0394(3) Uani d . 1 . . N C2 .6685(2) 1.11499(15) .22835(15) .0463(4) Uani d . 1 . . C N3 .67492(19) 1.22982(12) .26953(12) .0460(3) Uani d . 1 . . N C4 .75053(19) 1.26521(14) .38352(13) .0389(3) Uani d . 1 . . C C5 .79154(19) 1.16700(14) .40960(13) .0385(3) Uani d . 1 . . C C6 .7411(2) .94624(14) .28057(15) .0422(4) Uani d . 1 . . C C7 .5930(2) .88658(14) .29834(13) .0393(3) Uani d . 1 . . C C8 .4642(2) .95597(15) .34888(14) .0425(4) Uani d . 1 . . C N9 .56507(18) .77586(12) .26820(12) .0436(3) Uani d . 1 . . N N10 .67787(19) .70925(12) .21650(12) .0440(3) Uani d . 1 . . N C11 .6358(2) .59151(14) .17102(13) .0385(3) Uani d . 1 . . C C12 .7496(2) .51144(14) .13154(13) .0401(4) Uani d . 1 . . C C13 .7023(2) .39187(15) .08657(14) .0427(4) Uani d . 1 . . C C14 .5388(2) .34943(14) .07772(13) .0417(4) Uani d . 1 . . C C15 .4218(2) .42414(15) .11317(15) .0440(4) Uani d . 1 . . C C16 .4690(2) .54187(15) .15885(15) .0430(4) Uani d . 1 . . C N17 .92190(19) .55118(14) .13470(13) .0515(4) Uani d . 1 . . N O18 .9583(2) .65417(13) .15356(15) .0784(5) Uani d . 1 . . O O19 1.02297(19) .47958(15) .11587(17) .0819(5) Uani d . 1 . . O N20 .4870(2) .22401(13) .02960(12) .0509(4) Uani d . 1 . . N O21 .5888(2) .15919(12) -.00444(13) .0696(4) Uani d . 1 . . O O22 .3422(2) .18844(13) .02456(15) .0751(4) Uani d . 1 . . O N23 .34041(16) .98898(12) .26465(12) .0418(3) Uani d . 1 . . N C24 .2622(3) 1.09188(16) .31848(18) .0537(5) Uani d . 1 . . C C25 .1331(3) 1.1214(2) .2287(2) .0688(6) Uani d . 1 . . C O26 .00152(17) 1.02646(14) .15767(13) .0710(4) Uani d . 1 . . O C27 .0784(3) .9277(2) .1037(2) .0696(6) Uani d . 1 . . C C28 .2033(2) .89255(17) .19029(16) .0516(4) Uani d . 1 . . C N29 .77156(18) 1.38129(12) .45242(12) .0429(3) Uani d . 1 . . N C30 .7001(3) 1.45843(15) .39385(16) .0483(4) Uani d . 1 . . C C31 .7593(3) 1.58446(17) .47139(19) .0587(5) Uani d . 1 . . C O32 .71433(18) 1.61231(11) .57372(12) .0631(4) Uani d . 1 . . O C33 .7967(3) 1.54175(19) .63176(18) .0642(5) Uani d . 1 . . C C34 .7386(3) 1.41346(18) .56284(16) .0542(5) Uani d . 1 . . C N35 .88102(17) 1.15388(13) .50996(12) .0458(3) Uani d . 1 . . N O36 .97978(18) 1.23815(13) .58793(12) .0681(4) Uani d . 1 . . O O37 .85794(18) 1.05837(12) .51830(11) .0586(3) Uani d . 1 . . O H2A .621(3) 1.0625(18) .1504(18) .060(6) Uiso d . 1 . . H H6A .739(2) .9113(15) .2004(16) .044(5) Uiso d . 1 . . H H6B .854(3) .9345(17) .3272(17) .055(5) Uiso d . 1 . . H H8A .404(2) .9072(16) .3772(15) .046(5) Uiso d . 1 . . H H8B .525(2) 1.0270(16) .4113(16) .044(5) Uiso d . 1 . . H H10A .787(3) .738(2) .227(2) .074(7) Uiso d . 1 . . H H13A .784(3) .3422(16) .0594(16) .052(5) Uiso d . 1 . . H H15A .304(3) .3929(17) .1039(17) .056(5) Uiso d . 1 . . H H16A .392(3) .5946(17) .1850(17) .057(5) Uiso d . 1 . . H H24A .352(3) 1.156(2) .3630(19) .070(6) Uiso d . 1 . . H H24B .202(3) 1.0778(18) .3721(18) .061(6) Uiso d . 1 . . H H25A .192(3) 1.140(2) .183(2) .084(8) Uiso d . 1 . . H H25B .081(4) 1.189(2) .264(2) .093(8) Uiso d . 1 . . H H27A .144(3) .950(2) .062(2) .071(7) Uiso d . 1 . . H H27B -.018(4) .864(2) .057(2) .093(8) Uiso d . 1 . . H H28A .251(3) .8224(17) .1480(17) .056(5) Uiso d . 1 . . H H28B .141(3) .8710(18) .2378(19) .065(6) Uiso d . 1 . . H H30A .743(3) 1.4382(16) .3261(17) .052(5) Uiso d . 1 . . H H30B .573(3) 1.4442(17) .3670(17) .058(6) Uiso d . 1 . . H H31A .886(3) 1.6000(19) .4900(19) .070(6) Uiso d . 1 . . H H31B .697(3) 1.6353(19) .4332(18) .066(6) Uiso d . 1 . . H H33A .762(3) 1.563(2) .702(2) .084(7) Uiso d . 1 . . H H33B .926(3) 1.557(2) .653(2) .075(7) Uiso d . 1 . . H H34A .801(3) 1.367(2) .604(2) .072(7) Uiso d . 1 . . H H34B .609(3) 1.3981(18) .5514(18) .064(6) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 .0435(7) .0400(7) .0372(7) .0059(5) .0123(5) .0174(6) C2 .0573(10) .0452(9) .0354(9) .0050(7) .0106(7) .0170(7) N3 .0575(8) .0440(8) .0363(7) .0048(6) .0102(6) .0178(6) C4 .0358(7) .0434(8) .0379(8) .0017(6) .0108(6) .0164(7) C5 .0356(7) .0450(8) .0354(8) .0033(6) .0086(6) .0172(7) C6 .0444(9) .0408(8) .0456(9) .0090(7) .0176(7) .0181(7) C7 .0410(8) .0435(8) .0356(8) .0071(6) .0112(6) .0177(7) C8 .0446(9) .0464(9) .0384(8) .0052(7) .0165(7) .0154(7) N9 .0449(7) .0439(8) .0454(8) .0088(6) .0167(6) .0185(6) N10 .0422(7) .0410(7) .0505(8) .0076(6) .0165(6) .0173(6) C11 .0409(8) .0411(8) .0366(8) .0075(6) .0101(6) .0195(7) C12 .0375(8) .0486(9) .0392(8) .0075(7) .0124(6) .0218(7) C13 .0467(9) .0476(9) .0389(8) .0137(7) .0148(7) .0206(7) C14 .0494(9) .0407(8) .0363(8) .0056(7) .0106(7) .0181(7) C15 .0399(8) .0499(9) .0451(9) .0040(7) .0119(7) .0220(7) C16 .0383(8) .0468(9) .0474(9) .0098(7) .0129(7) .0217(7) N17 .0441(8) .0602(9) .0523(9) .0069(7) .0198(7) .0199(7) O18 .0672(9) .0561(9) .1051(12) -.0097(7) .0485(9) .0069(8) O19 .0527(8) .0879(11) .1270(15) .0280(8) .0462(9) .0510(11) N20 .0656(10) .0455(8) .0416(8) .0048(7) .0150(7) .0177(6) O21 .0967(11) .0471(7) .0720(9) .0164(7) .0443(8) .0165(7) O22 .0630(9) .0574(8) .0946(12) -.0102(7) .0179(8) .0222(8) N23 .0370(7) .0442(7) .0451(8) .0055(5) .0150(6) .0160(6) C24 .0506(10) .0420(9) .0668(12) .0087(8) .0205(9) .0167(9) C25 .0559(12) .0678(14) .0952(17) .0204(10) .0273(12) .0416(13) O26 .0439(7) .0884(11) .0782(10) .0206(7) .0169(7) .0298(8) C27 .0469(11) .0908(17) .0578(12) .0138(11) .0102(10) .0170(12) C28 .0430(9) .0516(10) .0499(10) .0029(7) .0148(8) .0073(8) N29 .0458(7) .0419(7) .0400(7) .0031(6) .0123(6) .0149(6) C30 .0526(10) .0452(9) .0507(10) .0074(7) .0188(8) .0200(8) C31 .0596(12) .0467(10) .0700(13) .0048(9) .0245(10) .0189(9) O32 .0667(9) .0500(7) .0627(8) .0102(6) .0212(7) .0089(6) C33 .0677(13) .0626(12) .0475(11) .0079(10) .0132(10) .0073(9) C34 .0626(12) .0568(11) .0420(10) .0067(9) .0182(8) .0157(8) N35 .0375(7) .0598(9) .0413(8) .0097(6) .0097(6) .0222(7) O36 .0572(8) .0793(10) .0493(8) -.0048(7) -.0083(6) .0218(7) O37 .0674(8) .0638(8) .0559(8) .0187(6) .0174(6) .0363(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 . 1.326(2) yes N1 C5 . 1.398(2) yes N1 C6 . 1.458(2) ? C2 N3 . 1.318(2) yes C2 H2A . .96(2) ? N3 C4 . 1.358(2) yes C4 N29 . 1.371(2) yes C4 C5 . 1.398(2) yes C5 N35 . 1.393(2) yes C6 C7 . 1.511(2) ? C6 H6A . .985(19) ? C6 H6B . 1.00(2) ? C7 N9 . 1.277(2) yes C7 C8 . 1.501(2) ? C8 N23 . 1.460(2) yes C8 H8A . .997(19) ? C8 H8B . .966(18) ? N9 N10 . 1.3887(19) yes N10 C11 . 1.355(2) yes N10 H10A . .90(2) ? C11 C16 . 1.414(2) ? C11 C12 . 1.418(2) ? C12 C13 . 1.382(2) ? C12 N17 . 1.453(2) yes C13 C14 . 1.372(2) ? C13 H13A . .96(2) ? C14 C15 . 1.385(2) ? C14 N20 . 1.451(2) yes C15 C16 . 1.361(2) ? C15 H15A . .98(2) ? C16 H16A . .95(2) ? N17 O19 . 1.217(2) ? N17 O18 . 1.221(2) ? N20 O21 . 1.216(2) ? N20 O22 . 1.218(2) ? N23 C28 . 1.459(2) ? N23 C24 . 1.462(2) ? C24 C25 . 1.507(3) ? C24 H24A . .95(2) ? C24 H24B . 1.02(2) ? C25 O26 . 1.416(3) ? C25 H25A . .95(3) ? C25 H25B . .97(3) ? O26 C27 . 1.421(3) ? C27 C28 . 1.500(3) ? C27 H27A . .96(2) ? C27 H27B . .99(3) ? C28 H28A . .99(2) ? C28 H28B . 1.01(2) ? N29 C30 . 1.465(2) ? N29 C34 . 1.469(2) ? C30 C31 . 1.503(3) ? C30 H30A . 1.00(2) ? C30 H30B . .98(2) ? C31 O32 . 1.421(3) ? C31 H31A . .98(2) ? C31 H31B . 1.00(2) ? O32 C33 . 1.419(3) ? C33 C34 . 1.505(3) ? C33 H33A . .99(3) ? C33 H33B . 1.00(2) ? C34 H34A . .98(2) ? C34 H34B . 1.02(2) ? N35 O36 . 1.2366(19) ? N35 O37 . 1.2421(19) ?