#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100921.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_2100921 _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Pinkerton, A. A.' 'Gallacher, A. C.' 'Radil, M.' 'Kunze, A.' 'Allemann, S.' 'Vogel, P.' _publ_section_title ; Structures of four N-benzoylaziridine and aziridinium p-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 328 _journal_page_last 334 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C17 H21 N1 O8 S1' _chemical_formula_weight 399.42 _symmetry_cell_setting monoclinic _cell_angle_beta 100.16(2) _cell_formula_units_Z 4 _cell_length_a 14.160(4) _cell_length_b 5.5140(10) _cell_length_c 23.792(7) _cell_volume 1828(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.70930 _exptl_absorpt_coefficient_mu 0.21 _exptl_crystal_density_diffrn 1.45 _exptl_crystal_F_000 840 _[local]_cod_data_source_file cr0420.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 .29886(4) .12030(10) .43665(2) O1 .35830(10) .3231(3) .46103(7) O2 .33760(10) -.0006(4) .39118(8) O3 .27700(10) -.0431(4) .47977(8) O7 .44770(10) .7566(3) .60174(6) O10 .41100(10) 1.0179(3) .72479(7) O11 .28330(10) .7985(4) .73917(7) O14 .24180(10) .9894(3) .62272(8) O15 .16220(10) .6999(3) .56738(7) N8 .5338(2) .3651(4) .58806(8) C1 .3769(2) .5806(4) .57844(9) C2 .4303(2) .3423(4) .58879(9) C3 .4985(2) .3897(5) .64247(9) C4 .4755(2) .6481(5) .65728(9) C5 .3802(2) .6260(4) .67941(9) C6 .3076(2) .5847(4) .62268(9) C9 .3612(2) .8416(5) .71523(9) C12 .2552(2) .9913(6) .77370(10) C13 .2351(2) .7835(5) .60566(9) C16 .0912(2) .8783(6) .54360(10) C17 .1885(2) .2486(4) .40257(9) C18 .1339(2) .1353(5) .35600(10) C19 .0472(2) .2359(6) .33060(10) C20 .0141(2) .4511(5) .35050(10) C21 .0698(2) .5619(5) .39700(10) C22 .1570(2) .4633(5) .42280(10) C23 -.0791(2) .5651(7) .32180(10) H1 .355(2) .618(5) .5380(10) H2 .407(2) .190(5) .5760(10) H3 .520(2) .260(6) .6690(10) H4 .525(2) .740(5) .6800(10) H5 .3830(10) .484(4) .7006(9) H6 .278(2) .435(5) .6220(10) H18 .152(2) -.014(5) .3460(10) H19 .016(2) .156(6) .2960(10) H21 .042(2) .705(6) .4120(10) H22 .198(2) .544(6) .4470(10) H81 .565(2) .216(6) .5900(10) H82 .553(2) .489(5) .5770(10) H121 .197(2) .948(6) .7800(10) H122 .305(2) 1.010(6) .8050(10) H123 .255(2) 1.150(7) .7570(10) H161 .064(3) .809(9) .511(2) H162 .053(3) .942(8) .578(2) H163 .124(2) .988(6) .5200(10) H231 -.108(2) .658(6) .3510(10) H232 -.074(2) .682(7) .298(2) H233 -.129(3) .435(8) .307(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O7 C1 1.435(3) O7 C4 1.441(3) N8 C2 1.475(3) N8 C3 1.474(3) C1 C2 1.514(3) C1 C6 1.560(3) C2 C3 1.482(3) C3 C4 1.517(4) C4 C5 1.537(3) C5 C6 1.562(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 O7 C4 97.6(2) C2 N8 C3 60.30(10) O7 C1 C2 103.2(2) O7 C1 C6 102.1(2) C2 C1 C6 104.9(2) N8 C2 C1 113.1(2) N8 C2 C3 59.80(10) C1 C2 C3 102.6(2) N8 C3 C2 59.90(10) N8 C3 C4 114.2(2) C2 C3 C4 103.4(2) O7 C4 C3 102.2(2) O7 C4 C5 103.5(2) C3 C4 C5 104.0(2) C4 C5 C6 101.5(2) C1 C6 C5 100.9(2)