#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010664.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_2010664 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e72 _journal_page_last e72 _publ_section_title ; 4-(Diphenylphosphinoyl)-3-methyl-N-phenyl-1,2-isoxazole-5-carboxamide ; loop_ _publ_author_name 'Reeske, Gregor' 'Sch\"urmann, Markus' 'Preut, Hans' 'Mitchell, Terence Nigel' _chemical_formula_sum 'C23 H19 N2 O3 P' _chemical_formula_weight 402.37 _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 7.4055(2) _cell_length_b 10.3008(4) _cell_length_c 13.6543(5) _cell_angle_alpha 79.8960(10) _cell_angle_beta 79.283(2) _cell_angle_gamma 85.338(2) _cell_volume 1006.27(6) _cell_formula_units_Z 2 _cell_measurement_temperature 291.0(10) _exptl_crystal_density_diffrn 1.328 _diffrn_ambient_temperature 291.0(10) 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 P1 .39934(6) .86003(4) .79232(3) .04088(16) Uani d . 1 . . P O1 .57658(15) 1.11888(12) .54818(9) .0518(3) Uani d . 1 . . O O2 .24260(15) .93150(12) .84930(9) .0523(3) Uani d . 1 . . O O3 .26237(17) 1.24690(13) .55543(10) .0639(4) Uani d . 1 . . O N1 .14088(18) 1.13211(14) .70841(11) .0488(4) Uani d . 1 . . N H6 .1641 1.0663 .7533 .073 Uiso calc R 1 . . H N2 .73838(18) 1.03827(15) .55140(12) .0549(4) Uani d . 1 . . N C1 .2730(2) 1.15941(17) .62718(14) .0460(4) Uani d . 1 . . C C2 .8536(2) .8487(2) .65513(16) .0651(6) Uani d . 1 . . C H4A .9606 .8638 .6036 .098 Uiso calc R 1 . . H H4B .8130 .7618 .6578 .098 Uiso calc R 1 . . H H4C .8835 .8563 .7193 .098 Uiso calc R 1 . . H C3 .7040(2) .94870(18) .63144(14) .0457(4) Uani d . 1 . . C C4 .5181(2) .96539(16) .68440(12) .0398(4) Uani d . 1 . . C C5 .4488(2) 1.07401(16) .62770(12) .0406(4) Uani d . 1 . . C C11 .3263(2) .72537(16) .74497(12) .0397(4) Uani d . 1 . . C C12 .1723(2) .65971(19) .80026(15) .0549(5) Uani d . 1 . . C H12 .1140 .6841 .8613 .082 Uiso calc R 1 . . H C13 .1064(3) .5588(2) .76444(19) .0695(6) Uani d . 1 . . C H13 .0044 .5149 .8016 .104 Uiso calc R 1 . . H C14 .1916(3) .5231(2) .6739(2) .0719(6) Uani d . 1 . . C H14 .1465 .4554 .6497 .108 Uiso calc R 1 . . H C15 .3419(3) .5866(2) .61951(17) .0672(6) Uani d . 1 . . C H15 .3988 .5619 .5584 .101 Uiso calc R 1 . . H C16 .4107(2) .68731(18) .65433(14) .0515(5) Uani d . 1 . . C H16 .5137 .7296 .6168 .077 Uiso calc R 1 . . H C21 .5644(2) .79572(17) .87200(12) .0421(4) Uani d . 1 . . C C22 .6064(2) .66234(18) .89799(14) .0510(5) Uani d . 1 . . C H22 .5601 .6016 .8673 .077 Uiso calc R 1 . . H C23 .7175(3) .6190(2) .96973(15) .0623(5) Uani d . 1 . . C H23 .7438 .5291 .9880 .093 Uiso calc R 1 . . H C24 .7885(3) .7086(2) 1.01374(15) .0664(6) Uani d . 1 . . C H24 .8630 .6791 1.0618 .100 Uiso calc R 1 . . H C25 .7508(3) .8408(2) .98772(16) .0694(6) Uani d . 1 . . C H25 .8009 .9009 1.0173 .104 Uiso calc R 1 . . H C26 .6380(3) .8853(2) .91719(15) .0596(5) Uani d . 1 . . C H26 .6113 .9753 .9000 .089 Uiso calc R 1 . . H C31 -.0327(2) 1.19999(16) .72818(14) .0453(4) Uani d . 1 . . C C32 -.1179(2) 1.19170(19) .82779(15) .0550(5) Uani d . 1 . . C H32 -.0613 1.1425 .8786 .083 Uiso calc R 1 . . H C33 -.2882(3) 1.2567(2) .85243(17) .0657(6) Uani d . 1 . . C H33 -.3446 1.2510 .9197 .099 Uiso calc R 1 . . H C34 -.3730(3) 1.3287(2) .77833(19) .0706(6) Uani d . 1 . . C H34 -.4867 1.3724 .7947 .106 Uiso calc R 1 . . H C35 -.2884(3) 1.3357(2) .67964(18) .0736(6) Uani d . 1 . . C H35 -.3462 1.3846 .6292 .110 Uiso calc R 1 . . H C36 -.1199(3) 1.2724(2) .65308(16) .0611(5) Uani d . 1 . . C H36 -.0652 1.2780 .5855 .092 Uiso calc R 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 P1 .0441(3) .0398(3) .0364(3) -.00124(18) -.00301(18) -.0048(2) O1 .0493(7) .0479(7) .0507(8) -.0017(5) -.0005(6) .0028(6) O2 .0542(7) .0507(7) .0456(7) .0054(6) .0040(6) -.0081(6) O3 .0691(9) .0540(8) .0567(9) .0113(6) -.0015(7) .0065(7) N1 .0453(8) .0489(9) .0468(9) .0059(6) -.0035(7) -.0015(7) N2 .0434(8) .0577(10) .0571(10) -.0004(7) -.0006(7) -.0014(9) C1 .0529(10) .0384(10) .0465(11) .0001(8) -.0084(8) -.0073(9) C2 .0449(11) .0782(14) .0635(13) .0097(9) -.0025(9) -.0017(11) C3 .0421(9) .0485(11) .0439(11) -.0030(8) -.0037(7) -.0045(9) C4 .0406(9) .0402(10) .0383(10) -.0027(7) -.0038(7) -.0085(8) C5 .0431(9) .0391(10) .0382(10) -.0059(7) -.0025(7) -.0054(8) C11 .0397(9) .0391(9) .0385(10) -.0011(7) -.0083(7) -.0006(8) C12 .0479(10) .0556(12) .0582(13) -.0063(9) -.0051(9) -.0037(10) C13 .0573(12) .0531(13) .0966(18) -.0138(10) -.0177(12) .0011(12) C14 .0819(15) .0477(12) .0965(19) -.0023(11) -.0381(14) -.0166(13) C15 .0890(16) .0535(13) .0647(14) .0053(11) -.0212(12) -.0207(11) C16 .0604(11) .0462(11) .0464(11) -.0016(8) -.0067(9) -.0071(9) C21 .0469(9) .0441(10) .0331(9) -.0043(7) -.0020(7) -.0048(8) C22 .0537(11) .0485(11) .0504(12) -.0035(8) -.0104(8) -.0052(9) C23 .0624(12) .0585(13) .0613(13) .0017(9) -.0154(10) .0057(10) C24 .0603(12) .0871(17) .0511(13) -.0028(11) -.0196(10) .0004(12) C25 .0741(14) .0792(17) .0636(14) -.0088(11) -.0271(11) -.0165(12) C26 .0688(13) .0546(12) .0591(13) -.0060(9) -.0181(10) -.0111(10) C31 .0441(10) .0405(10) .0530(12) -.0022(7) -.0098(8) -.0105(9) C32 .0496(11) .0589(12) .0545(13) -.0032(9) -.0062(9) -.0067(10) C33 .0546(12) .0761(15) .0638(14) -.0011(10) .0032(10) -.0199(12) C34 .0548(12) .0718(14) .0849(18) .0122(10) -.0093(11) -.0222(13) C35 .0599(13) .0846(16) .0764(17) .0224(11) -.0218(11) -.0152(13) C36 .0589(12) .0710(14) .0553(13) .0091(9) -.0149(9) -.0156(11) 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 P1 O2 . 1.4903(11) ? P1 C11 . 1.7891(17) ? P1 C21 . 1.7962(17) ? P1 C4 . 1.7986(17) ? O1 C5 . 1.3420(19) ? O1 N2 . 1.4043(17) ? O3 C1 . 1.219(2) ? N1 C1 . 1.341(2) ? N1 C31 . 1.416(2) ? N1 H6 . .8600 ? N2 C3 . 1.301(2) ? C1 C5 . 1.511(2) ? C2 C3 . 1.491(2) ? C2 H4A . .9600 ? C2 H4B . .9600 ? C2 H4C . .9600 ? C3 C4 . 1.443(2) ? C4 C5 . 1.366(2) ? C11 C16 . 1.385(2) ? C11 C12 . 1.398(2) ? C12 C13 . 1.381(3) ? C12 H12 . .9300 ? C13 C14 . 1.376(3) ? C13 H13 . .9300 ? C14 C15 . 1.364(3) ? C14 H14 . .9300 ? C15 C16 . 1.382(3) ? C15 H15 . .9300 ? C16 H16 . .9300 ? C21 C22 . 1.382(2) ? C21 C26 . 1.391(2) ? C22 C23 . 1.386(2) ? C22 H22 . .9300 ? C23 C24 . 1.372(3) ? C23 H23 . .9300 ? C24 C25 . 1.365(3) ? C24 H24 . .9300 ? C25 C26 . 1.385(3) ? C25 H25 . .9300 ? C26 H26 . .9300 ? C31 C32 . 1.380(2) ? C31 C36 . 1.387(2) ? C32 C33 . 1.391(2) ? C32 H32 . .9300 ? C33 C34 . 1.366(3) ? C33 H33 . .9300 ? C34 C35 . 1.369(3) ? C34 H34 . .9300 ? C35 C36 . 1.377(3) ? C35 H35 . .9300 ? C36 H36 . .9300 ? _cod_database_code 2010664