#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011746.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_2011746 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 180 _journal_page_last 184 _publ_section_title ; Methyl-, ethyl-, i-propyl- and t-butyl-2-triphenylphosphoranylidene-3-oxo-butirates - a common pattern for a preferred conformation ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Casta\~neda, Fernando' 'Terraza, Claudio A.' 'Garland, Maria Teresa' 'Bunton, Clifford A.' 'Baggio, Ricardo F.' _chemical_formula_moiety 'C26 H27 O3 P' _chemical_formula_sum 'C26 H27 O3 P' _chemical_formula_iupac 'C26 H27 O3 P' _chemical_formula_weight 418.45 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.668(6) _cell_length_b 13.975(8) _cell_length_c 16.625(11) _cell_angle_alpha 90 _cell_angle_beta 94.69(5) _cell_angle_gamma 90 _cell_volume 2239(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.241 _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 P1 -.18890(5) -.29959(3) -.22089(3) .03110(13) Uani d . 1 . . P C1 -.12454(18) -.19803(12) -.17013(10) .0345(4) Uani d . 1 . . C C2 .00061(19) -.16606(14) -.20169(11) .0400(4) Uani d . 1 . . C C3 .0759(2) -.07768(16) -.17056(14) .0618(6) Uani d . 1 . . C H3A .1738 -.0903 -.1641 .093 Uiso calc R 1 . . H H3B .0440 -.0601 -.1194 .093 Uiso calc R 1 . . H H3C .0581 -.0263 -.2083 .093 Uiso calc R 1 . . H O4 .04949(14) -.21336(10) -.25602(8) .0509(4) Uani d . 1 . . O C5 -.1774(2) -.15793(13) -.09832(11) .0389(4) Uani d . 1 . . C O6 -.24531(13) -.22371(8) -.05717(7) .0396(3) Uani d . 1 . . O O7 -.1600(2) -.07672(10) -.07506(10) .0700(5) Uani d . 1 . . O C8 -.3159(2) -.19793(16) .01497(11) .0481(5) Uani d . 1 . . C C9 -.4259(3) -.1244(2) -.00615(17) .0950(10) Uani d . 1 . . C H9A -.4776 -.1421 -.0557 .142 Uiso calc R 1 . . H H9B -.3832 -.0631 -.0126 .142 Uiso calc R 1 . . H H9C -.4874 -.1208 .0363 .142 Uiso calc R 1 . . H C10 -.2093(3) -.1672(2) .08248(13) .0746(8) Uani d . 1 . . C H10A -.1712 -.1062 .0694 .112 Uiso calc R 1 . . H H10B -.1363 -.2138 .0885 .112 Uiso calc R 1 . . H H10C -.2532 -.1621 .1320 .112 Uiso calc R 1 . . H C11 -.3796(3) -.29185(19) .03685(13) .0720(8) Uani d . 1 . . C H11A -.4488 -.3103 -.0050 .108 Uiso calc R 1 . . H H11B -.4218 -.2850 .0868 .108 Uiso calc R 1 . . H H11C -.3088 -.3401 .0426 .108 Uiso calc R 1 . . H C1A -.07392(18) -.40116(12) -.20733(10) .0354(4) Uani d D 1 . . C C2A -.0222(2) -.44906(15) -.27118(12) .0488(5) Uani d D 1 . . C H2A -.0460 -.4287 -.3238 .059 Uiso calc R 1 . . H C3A .0641(2) -.52658(15) -.25745(14) .0579(6) Uani d D 1 . . C H3A1 .0980 -.5584 -.3009 .069 Uiso calc R 1 . . H C4A .1008(2) -.55750(15) -.18025(15) .0567(6) Uani d D 1 . . C H4A .1587 -.6102 -.1714 .068 Uiso calc R 1 . . H C5A .0512(2) -.50982(15) -.11592(14) .0557(6) Uani d D 1 . . C H5A .0759 -.5303 -.0635 .067 Uiso calc R 1 . . H C6A -.0352(2) -.43152(14) -.12929(12) .0470(5) Uani d D 1 . . C H6A -.0676 -.3991 -.0857 .056 Uiso calc R 1 . . H C1B -.35675(18) -.33577(13) -.19026(10) .0367(4) Uani d D 1 . . C C2B -.3808(2) -.42288(14) -.15553(13) .0530(6) Uani d D 1 . . C H2B -.3079 -.4653 -.1435 .064 Uiso calc R 1 . . H C3B -.5149(3) -.44709(18) -.13853(16) .0732(8) Uani d D 1 . . C H3B1 -.5317 -.5059 -.1151 .088 Uiso calc R 1 . . H C4B -.6225(3) -.3846(2) -.15619(16) .0738(8) Uani d D 1 . . C H4B -.7117 -.4012 -.1442 .089 Uiso calc R 1 . . H C5B -.5997(2) -.2981(2) -.19135(15) .0684(7) Uani d D 1 . . C H5B -.6732 -.2563 -.2037 .082 Uiso calc R 1 . . H C6B -.4667(2) -.27323(17) -.20840(13) .0548(6) Uani d D 1 . . C H6B -.4508 -.2144 -.2321 .066 Uiso calc R 1 . . H C1C -.23235(18) -.27963(12) -.32746(10) .0343(4) Uani d D 1 . . C C2C -.2898(2) -.35439(14) -.37385(11) .0447(5) Uani d D 1 . . C H2C -.2989 -.4144 -.3507 .054 Uiso calc R 1 . . H C3C -.3337(2) -.34044(16) -.45419(12) .0542(5) Uani d D 1 . . C H3C1 -.3708 -.3912 -.4851 .065 Uiso calc R 1 . . H C4C -.3223(2) -.25140(18) -.48849(13) .0586(6) Uani d D 1 . . C H4C -.3518 -.2418 -.5425 .070 Uiso calc R 1 . . H C5C -.2669(2) -.17649(16) -.44229(13) .0573(6) Uani d D 1 . . C H5C -.2598 -.1163 -.4654 .069 Uiso calc R 1 . . H C6C -.2219(2) -.19025(13) -.36192(11) .0442(5) Uani d D 1 . . C H6C -.1847 -.1394 -.3312 .053 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 .0352(2) .0294(2) .0298(2) -.00098(19) .00963(18) .00049(19) C1 .0409(10) .0316(9) .0318(9) -.0032(8) .0086(7) .0004(7) C2 .0409(10) .0458(11) .0334(10) -.0055(9) .0036(8) .0077(8) C3 .0633(14) .0641(15) .0589(14) -.0286(12) .0100(11) .0041(12) O4 .0472(8) .0645(9) .0438(8) -.0032(7) .0195(6) .0010(7) C5 .0508(11) .0306(10) .0364(10) -.0010(8) .0112(8) .0025(8) O6 .0515(8) .0371(7) .0326(6) -.0052(6) .0181(6) -.0040(5) O7 .1192(14) .0322(8) .0636(10) -.0131(8) .0388(10) -.0106(7) C8 .0527(12) .0647(13) .0292(9) -.0022(11) .0174(8) -.0092(9) C9 .089(2) .123(3) .0776(19) .0474(19) .0360(16) -.0048(18) C10 .0835(18) .100(2) .0415(13) -.0231(16) .0143(12) -.0191(13) C11 .0781(17) .0963(19) .0456(13) -.0302(15) .0297(12) -.0018(13) C1A .0360(10) .0316(9) .0391(10) -.0007(8) .0074(8) .0017(8) C2A .0512(12) .0561(13) .0404(11) .0137(10) .0109(9) -.0007(9) C3A .0552(13) .0555(14) .0633(14) .0159(11) .0071(11) -.0114(11) C4A .0491(12) .0398(12) .0802(16) .0079(10) -.0001(11) .0010(11) C5A .0583(14) .0504(13) .0572(13) .0019(11) -.0023(11) .0173(10) C6A .0537(12) .0464(12) .0417(11) .0036(10) .0085(9) .0038(9) C1B .0380(10) .0392(10) .0342(9) -.0063(8) .0107(8) -.0066(8) C2B .0582(13) .0379(11) .0659(14) -.0130(10) .0229(11) -.0053(10) C3B .0764(17) .0544(14) .0942(19) -.0308(14) .0398(15) -.0150(13) C4B .0511(14) .094(2) .0804(18) -.0323(15) .0295(13) -.0366(16) C5B .0393(12) .096(2) .0720(16) -.0007(13) .0149(11) -.0114(15) C6B .0428(12) .0632(14) .0599(13) .0048(10) .0134(10) .0077(11) C1C .0351(9) .0370(10) .0316(9) .0040(8) .0066(7) -.0004(7) C2C .0519(12) .0441(11) .0381(11) -.0037(9) .0046(9) -.0016(9) C3C .0615(14) .0616(14) .0384(11) -.0011(11) -.0022(10) -.0072(10) C4C .0666(15) .0726(15) .0357(10) .0089(13) -.0013(10) .0008(11) C5C .0728(15) .0507(13) .0483(13) .0077(11) .0036(11) .0155(10) C6C .0558(12) .0377(10) .0386(10) .0011(9) .0017(9) .0025(8) 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 C1 . 1.7400(19) Y P1 C1A . 1.8058(19) Y P1 C1C . 1.809(2) Y P1 C1B . 1.812(2) Y C1 C2 . 1.429(3) Y C1 C5 . 1.449(3) Y C2 O4 . 1.243(2) Y C2 C3 . 1.504(3) Y C5 O7 . 1.206(2) Y C5 O6 . 1.348(2) Y O6 C8 . 1.472(2) Y C8 C9 . 1.500(3) Y C8 C11 . 1.507(3) Y C8 C10 . 1.522(3) Y C1A C2A . 1.383(3) ? C1A C6A . 1.387(3) ? C2A C3A . 1.375(3) ? C3A C4A . 1.373(3) ? C4A C5A . 1.379(3) ? C5A C6A . 1.384(3) ? C1B C2B . 1.375(3) ? C1B C6B . 1.390(3) ? C2B C3B . 1.391(3) ? C3B C4B . 1.371(4) ? C4B C5B . 1.369(3) ? C5B C6B . 1.383(3) ? C1C C6C . 1.381(2) ? C1C C2C . 1.388(3) ? C2C C3C . 1.382(3) ? C3C C4C . 1.377(3) ? C4C C5C . 1.380(3) ? C5C C6C . 1.384(3) ?