#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/21/2012147.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_2012147 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 929 _journal_page_last 931 _publ_section_title ; Investigations on benzo[1,2]oxaphosphinane derivatives ; loop_ _publ_author_name ' Ma\/lecka, Magdalena' ' Budzisz, El\.zbieta ' _chemical_formula_moiety 'C14 H18 N1 O5 P1' _chemical_formula_sum 'C14 H18 N O5 P' _chemical_formula_weight 311.26 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 11.0710(10) _cell_length_b 16.190(2) _cell_length_c 8.4900(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1521.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.359 _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 O1 .62126(16) .46337(11) 1.0008(3) .0520(5) Uani d . 1 . . O P2 .51983(7) .39481(5) .97479(10) .0496(2) Uani d . 1 . . P O21 .40728(19) .43808(15) .9387(4) .0696(8) Uani d . 1 . . O O22 .5176(2) .34439(13) 1.1327(3) .0683(7) Uani d . 1 . . O C23 .4646(5) .3834(3) 1.2733(5) .1046(18) Uani d . 1 . . C H231 .4729 .4423 1.2656 .115 Uiso calc R 1 . . H H233 .5059 .3641 1.3656 .115 Uiso calc R 1 . . H H232 .3806 .3693 1.2802 .115 Uiso calc R 1 . . H C3 .5806(2) .32639(18) .8363(4) .0459(7) Uani d . 1 . . C C4 .7098(3) .32009(18) .8266(4) .0460(7) Uani d . 1 . . C O4 .76227(18) .27093(14) .7355(3) .0573(6) Uani d . 1 . . O C5 .9122(3) .35940(19) .9342(4) .0464(7) Uani d . 1 . . C H5 .937(3) .3134(19) .877(4) .049(9) Uiso d . 1 . . H C6 .9894(3) .41038(18) 1.0159(4) .0503(7) Uani d . 1 . . C C61 1.1241(3) .3948(2) 1.0197(5) .0661(9) Uani d . 1 . . C H611 1.1401 .3388 .9891 .073 Uiso calc R 1 . . H H612 1.1539 .4040 1.1245 .073 Uiso calc R 1 . . H H613 1.1638 .4318 .9481 .073 Uiso calc R 1 . . H C7 .9408(3) .4789(2) 1.0915(5) .0595(9) Uani d . 1 . . C H7 .993(3) .511(2) 1.153(5) .069(11) Uiso d . 1 . . H C8 .8188(3) .4952(2) 1.0885(5) .0590(8) Uani d . 1 . . C H8 .777(4) .546(2) 1.151(5) .086(13) Uiso d . 1 . . H C9 .7432(3) .44233(18) 1.0058(4) .0482(7) Uani d . 1 . . C C10 .7872(2) .37416(16) .9268(4) .0431(6) Uani d . 1 . . C C31 .5046(3) .27695(18) .7406(4) .0478(7) Uani d . 1 . . C C311 .3694(3) .2804(2) .7469(5) .0629(9) Uani d . 1 . . C H311 .3371 .2259 .7325 .069 Uiso calc R 1 . . H H312 .3402 .3159 .6648 .069 Uiso calc R 1 . . H H313 .3444 .3016 .8473 .069 Uiso calc R 1 . . H N32 .5524(2) .22382(17) .6404(3) .0519(7) Uani d . 1 . . N H32 .647(4) .219(3) .645(6) .112(16) Uiso d . 1 . . H C33 .4895(3) .1648(2) .5389(4) .0564(8) Uani d . 1 . . C H331 .419(4) .192(2) .482(5) .090(13) Uiso d . 1 . . H H332 .451(3) .119(2) .594(5) .071(11) Uiso d . 1 . . H C34 .5788(3) .1299(2) .4234(5) .0604(9) Uani d . 1 . . C H341 .532(3) .0879(19) .359(4) .057(10) Uiso d . 1 . . H H342 .605(4) .185(3) .351(6) .109(15) Uiso d . 1 . . H O35 .6800(2) .09472(16) .4971(4) .0692(7) Uani d . 1 . . O H35 .667(5) .040(3) .528(6) .124(19) 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 O1 .0425(10) .0429(9) .0707(15) .0015(8) .0043(11) -.0085(11) P2 .0417(3) .0473(4) .0598(5) .0003(3) .0053(4) -.0028(4) O21 .0401(10) .0679(13) .101(2) .0111(11) .0009(12) -.0173(14) O22 .0927(18) .0556(12) .0566(14) -.0094(14) .0192(14) -.0025(11) C23 .160(5) .088(3) .065(3) -.029(3) .048(3) -.017(2) C3 .0372(14) .0451(14) .0553(19) .0001(12) .0002(13) .0016(14) C4 .0414(14) .0430(14) .0536(17) -.0007(11) .0000(13) -.0012(14) O4 .0423(11) .0611(13) .0684(14) .0006(10) .0023(11) -.0193(12) C5 .0423(15) .0479(15) .0491(19) -.0016(12) .0008(13) .0020(13) C6 .0428(14) .0606(16) .0476(17) -.0081(13) -.0010(13) .0000(15) C61 .0422(15) .086(2) .070(2) -.0077(17) -.0034(16) -.001(2) C7 .0540(17) .066(2) .059(2) -.0140(16) -.0024(17) -.0097(18) C8 .0562(18) .0601(18) .061(2) -.0083(15) .0024(16) -.0126(18) C9 .0417(13) .0468(13) .0559(18) -.0003(12) .0025(14) -.0035(15) C10 .0395(13) .0423(14) .0474(16) -.0006(11) .0005(12) -.0016(12) C31 .0405(14) .0495(14) .0534(16) -.0017(12) -.0028(13) .0037(14) C311 .0426(16) .068(2) .078(3) .0022(15) -.0065(17) -.0070(19) N32 .0439(13) .0566(14) .0550(16) -.0046(11) -.0041(12) -.0111(13) C33 .0525(17) .0578(16) .059(2) -.0111(16) -.0061(17) -.0067(16) C34 .066(2) .0612(19) .054(2) -.0095(18) -.0049(17) -.0082(17) O35 .0575(13) .0641(14) .0861(18) -.0039(12) -.0028(13) -.0074(16) 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 O1 C9 . 1.393(3) yes O1 P2 . 1.594(2) yes P2 O21 . 1.462(2) yes P2 O22 . 1.570(2) yes P2 C3 . 1.750(3) yes O22 C23 . 1.472(4) yes C23 H231 . .9600 no C23 H233 . .9600 no C23 H232 . .9600 no C3 C31 . 1.418(4) yes C3 C4 . 1.436(4) yes C4 O4 . 1.253(3) yes C4 C10 . 1.492(4) yes C5 C6 . 1.375(4) no C5 C10 . 1.406(4) no C5 H5 . .93(3) no C6 C7 . 1.390(5) no C6 C61 . 1.513(4) no C61 H611 . .9600 no C61 H612 . .9600 no C61 H613 . .9600 no C7 C8 . 1.376(5) no C7 H7 . .94(4) no C8 C9 . 1.388(4) no C8 H8 . 1.09(4) no C9 C10 . 1.380(4) yes C31 N32 . 1.320(4) yes C31 C311 . 1.499(4) yes C311 H311 . .9600 no C311 H312 . .9600 no C311 H313 . .9600 no N32 C33 . 1.463(4) yes N32 H32 . 1.05(5) no C33 C34 . 1.502(5) yes C33 H331 . 1.02(4) no C33 H332 . .98(4) no C34 O35 . 1.404(4) yes C34 H341 . 1.01(3) no C34 H342 . 1.12(5) no O35 H35 . .94(5) no _cod_database_code 2012147