#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000716.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_2000716 loop_ _publ_author_name 'B\'elanger-Gari\'epy, F.' 'Bennani, Y. L.' 'Beaudoin, S.' 'Hanessian, S.' _publ_section_title ; Structure of a chiral bicyclic \b-hydroxyphosphonamide - an asymmetric olefination intermediate, C~25~H~41~N~2~O~2~P ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1533 _journal_page_last 1535 _journal_paper_doi 10.1107/S0108270191014671 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C25 H41 N2 O2 P1' _chemical_formula_sum 'C25 H41 N2 O2 P' _chemical_formula_weight 432.59 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.636(2) _cell_length_b 12.7590(10) _cell_length_c 18.185(2) _cell_volume 2467.8(6) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 1.138 _exptl_crystal_density_diffrn 1.164 _exptl_crystal_F_000 944 _cod_data_source_file cd0065.cif _cod_data_source_block cd0065a _cod_original_cell_volume 2467.8(5) _cod_original_formula_sum 'C25 H41 N2 O2 P1' _cod_database_code 2000716 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P .56485(11) .12040(9) .47265(6) .042 O(1) .4516(3) .1871(2) .4795(2) .052 O(2) .7098(2) .3181(2) .46380(10) .043 N(1) .5350(3) -.0074(2) .4646(2) .044 N(2) .6584(3) .1056(3) .5450(2) .042 C(1) .6286(4) -.0682(3) .5037(2) .048 C(2) .5960(4) -.1798(3) .5258(3) .063 C(3) .7107(5) -.2254(4) .5661(3) .081 C(4) .7529(5) -.1571(4) .6299(3) .081 C(5) .7751(5) -.0422(4) .6086(2) .066 C(6) .6575(4) -.0033(3) .5706(2) .049 C(7) .4704(5) -.0513(4) .4017(3) .075 C(8) .6674(4) .1865(4) .6015(2) .059 C(9) .6588(4) .1611(3) .3925(2) .039 C(10) .6882(4) .2810(3) .3904(2) .039 C(11) .8017(4) .3055(3) .3415(2) .042 C(12) .8273(4) .4240(3) .3360(2) .044 C(13) .7144(4) .4866(3) .3095(2) .044 C(14) .5997(4) .4594(3) .3564(2) .053 C(15) .5748(4) .3419(3) .3610(2) .051 C(16) .7407(4) .6070(3) .3053(2) .048 C(17) .8630(5) .6280(4) .2618(3) .080 C(18) .7555(6) .6539(4) .3811(3) .073 C(19) .6319(5) .6625(4) .2662(3) .089 C(20) .7704(4) .0886(3) .3822(2) .039 C(21) .8735(4) .0889(3) .4278(2) .047 C(22) .9725(4) .0184(4) .4177(3) .062 C(23) .9692(5) -.0523(4) .3611(3) .074 C(24) .8676(5) -.0533(4) .3150(3) .074 C(25) .7687(5) .0164(3) .3244(2) .052 H(O2) .781(3) .316(2) .476(2) ? H(1) .705(3) -.074(2) .4750(10) ? H(2A) .516(3) -.176(3) .558(2) ? H(2B) .570(4) -.220(3) .487(2) ? H(3A) .693(3) -.298(3) .583(2) ? H(3B) .778(3) -.233(3) .531(2) ? H(4A) .683(4) -.156(3) .667(2) ? H(4B) .827(3) -.187(3) .652(2) ? H(5A) .791(3) .005(3) .656(2) ? H(5B) .848(3) -.036(3) .572(2) ? H(6) .588(3) -.014(2) .6050(10) ? H(7A) .527(4) -.079(4) .360(2) ? H(7B) .426(4) -.106(3) .415(2) ? H(7C) .399(4) .004(3) .384(2) ? H(8A) .642(4) .266(3) .575(2) ? H(8B) .755(4) .202(3) .618(2) ? H(8C) .611(4) .175(3) .642(2) ? H(9) .593(3) .143(2) .349(2) ? H(11A) .881(3) .270(3) .360(2) ? H(11B) .789(3) .277(2) .295(2) ? H(12A) .852(3) .445(3) .382(2) ? H(12B) .899(3) .429(2) .302(2) ? H(13) .696(3) .457(3) .258(2) ? H(14A) .632(4) .487(3) .408(2) ? H(14B) .515(4) .490(3) .337(2) ? H(15A) .565(3) .315(3) .315(2) ? H(15B) .506(3) .328(3) .393(2) ? H(17A) .852(5) .593(4) .213(2) ? H(17B) .941(6) .603(4) .287(3) ? H(17C) .865(4) .707(3) .250(2) ? H(18A) .821(4) .620(3) .412(2) ? H(18B) .665(6) .649(4) .410(3) ? H(18C) .774(4) .726(3) .373(2) ? H(19A) .641(5) .630(4) .215(3) ? H(19B) .554(3) .658(3) .295(2) ? H(19C) .651(4) .745(3) .266(2) ? H(21) .885(3) .142(3) .468(2) ? H(22) 1.048(4) .023(3) .453(2) ? H(23) 1.033(3) -.111(3) .356(2) ? H(24) .859(4) -.109(3) .279(2) ? H(25) .693(3) .024(2) .291(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance P O(1) 1.480(3) P N(1) 1.668(3) P N(2) 1.660(3) P C(9) 1.842(4) N(1) C(1) 1.449(5) N(1) C(7) 1.447(6) N(2) C(6) 1.465(5) N(2) C(8) 1.460(5) C(1) C(2) 1.520(6) C(2) C(3) 1.538(7) C(3) C(4) 1.519(7) C(4) C(5) 1.535(8) C(5) C(6) 1.513(7) C(6) C(1) 1.503(6) C(9) C(10) 1.562(6) C(10) O(2) 1.435(5) C(10) C(11) 1.532(6) C(11) C(12) 1.540(6) C(12) C(13) 1.521(6) C(13) C(14) 1.528(6) C(14) C(15) 1.525(6) C(15) C(10) 1.531(6) C(13) C(16) 1.563(6) C(16) C(17) 1.546(7) C(16) C(18) 1.511(6) C(16) C(19) 1.534(7) C(9) C(20) 1.517(6) C(20) C(21) 1.375(6) C(21) C(22) 1.397(6) C(22) C(23) 1.369(7) C(23) C(24) 1.368(8) C(24) C(25) 1.388(7) C(25) C(20) 1.398(6) O(2) H(O2) 0.79(3) C(1) H(1) 0.97(3) C(2) H(2A) 1.03(3) C(2) H(2B) 0.92(4) C(3) H(3A) 0.99(4) C(3) H(3B) 0.96(4) C(4) H(4A) 1.00(4) C(4) H(4B) 0.96(4) C(5) H(5A) 1.07(3) C(5) H(5B) 1.03(3) C(6) H(6) 0.98(3) C(7) H(7A) 1.03(4) C(7) H(7B) 0.88(4) C(7) H(7C) 1.09(4) C(8) H(8A) 1.16(4) C(8) H(8B) 1.00(4) C(8) H(8C) 0.96(4) C(9) H(9) 1.08(3) C(11) H(11A) 1.02(4) C(11) H(11B) 0.93(3) C(12) H(12A) 0.92(3) C(12) H(12B) 0.98(3) C(13) H(13) 1.03(3) C(14) H(14A) 1.06(4) C(14) H(14B) 1.04(4) C(15) H(15A) 0.91(3) C(15) H(15B) 0.95(3) C(17) H(17A) 1.00(5) C(17) H(17B) 1.00(6) C(17) H(17C) 1.03(4) C(18) H(18A) 0.99(4) C(18) H(18B) 1.10(6) C(18) H(18C) 0.95(4) C(19) H(19A) 1.02(5) C(19) H(19B) 0.98(4) C(19) H(19C) 1.07(4) C(21) H(21) 1.00(3) C(22) H(22) 1.03(4) C(23) H(23) 1.02(4) C(24) H(24) 0.97(4) C(25) H(25) 1.01(3)