#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013930.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_2013930 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o312 _journal_page_last o314 _publ_section_title ; Methyl 2,6-di-O-benzyl-3,4-O-phenylphosphinediyl-\b-D-galactopyranoside (P---B)borane with chirality on the P atom ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Johansson, Magnus J.' 'Bergh, Anders' 'Larsson, Krister' _chemical_formula_moiety 'C27 H32 B1 O6 P1' _chemical_formula_sum 'C27 H32 B O6 P' _[local]_cod_chemical_formula_sum_orig 'C27 H32 B1 O6 P1' _chemical_formula_iupac 'C27 H32 B1 O6 P1' _chemical_formula_weight 494.324 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.7567(19) _cell_length_b 9.800(9) _cell_length_c 12.926(4) _cell_angle_alpha 90 _cell_angle_beta 96.63(2) _cell_angle_gamma 90 _cell_volume 1353.6(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.213 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 C1 0.5235(4) 0.2634(5) -0.1040(3) 0.0570(10) Uani d . 1 . . C H1 0.5577 0.3515 -0.1228 0.068 Uiso calc R 1 . . H C2 0.3968(4) 0.2826(4) -0.0643(3) 0.0554(10) Uani d . 1 . . C H2 0.3590 0.1933 -0.0544 0.067 Uiso calc R 1 . . H C3 0.4123(4) 0.3596(4) 0.0381(3) 0.0578(10) Uani d . 1 . . C H3 0.4206 0.4574 0.0246 0.069 Uiso calc R 1 . . H C4 0.5218(4) 0.3120(4) 0.1138(3) 0.0530(9) Uani d . 1 . . C H4 0.5419 0.3811 0.1680 0.064 Uiso calc R 1 . . H C5 0.6372(3) 0.2779(4) 0.0630(3) 0.0520(9) Uani d . 1 . . C H5 0.6756 0.3632 0.0431 0.062 Uiso calc R 1 . . H C6 0.7324(4) 0.1990(5) 0.1326(3) 0.0586(10) Uani d . 1 . . C H6A 0.7013 0.1080 0.1440 0.070 Uiso calc R 1 . . H H6B 0.8092 0.1908 0.1004 0.070 Uiso calc R 1 . . H C7 0.6079(5) 0.1774(7) -0.2531(4) 0.0905(18) Uani d . 1 . . C H7A 0.5836 0.1293 -0.3168 0.136 Uiso calc R 1 . . H H7B 0.6790 0.1331 -0.2156 0.136 Uiso calc R 1 . . H H7C 0.6295 0.2697 -0.2685 0.136 Uiso calc R 1 . . H C8 0.2375(4) 0.2849(6) -0.2106(3) 0.0730(13) Uani d . 1 . . C H8A 0.2875 0.2161 -0.2404 0.088 Uiso calc R 1 . . H H8B 0.2042 0.3456 -0.2663 0.088 Uiso calc R 1 . . H C9 0.1311(4) 0.2167(5) -0.1664(3) 0.0584(10) Uani d . 1 . . C C10 0.1219(5) 0.0742(6) -0.1658(4) 0.0753(14) Uani d . 1 . . C H10 0.1835 0.0211 -0.1908 0.090 Uiso calc R 1 . . H C11 0.0203(6) 0.0128(5) -0.1277(5) 0.0909(17) Uani d . 1 . . C H11 0.0142 -0.0819 -0.1282 0.109 Uiso calc R 1 . . H C12 -0.0704(6) 0.0876(6) -0.0899(5) 0.0863(16) Uani d . 1 . . C H12 -0.1384 0.0450 -0.0651 0.104 Uiso calc R 1 . . H C13 -0.0603(5) 0.2288(7) -0.0886(4) 0.0796(14) Uani d . 1 . . C H13 -0.1210 0.2821 -0.0624 0.096 Uiso calc R 1 . . H C14 0.0395(5) 0.2882(5) -0.1263(4) 0.0717(13) Uani d . 1 . . C H14 0.0455 0.3829 -0.1245 0.086 Uiso calc R 1 . . H C15 0.8442(5) 0.2024(7) 0.2977(4) 0.0887(15) Uani d . 1 . . C H15A 0.9247 0.2048 0.2707 0.106 Uiso calc R 1 . . H H15B 0.8202 0.1076 0.3036 0.106 Uiso calc R 1 . . H C16 0.8561(5) 0.2681(7) 0.4039(4) 0.0737(13) Uani d . 1 . . C C17 0.9284(6) 0.2069(10) 0.4829(5) 0.113(2) Uani d . 1 . . C H17 0.9708 0.1272 0.4698 0.135 Uiso calc R 1 . . H C18 0.9407(9) 0.2585(13) 0.5806(6) 0.144(4) Uani d . 1 . . C H18 0.9897 0.2130 0.6337 0.172 Uiso calc R 1 . . H C19 0.8824(8) 0.3755(13) 0.6015(6) 0.128(3) Uani d . 1 . . C H19 0.8928 0.4125 0.6682 0.154 Uiso calc R 1 . . H C20 0.8098(8) 0.4370(11) 0.5251(7) 0.128(3) Uani d . 1 . . C H20 0.7683 0.5168 0.5394 0.153 Uiso calc R 1 . . H C21 0.7943(6) 0.3845(8) 0.4239(5) 0.103(2) Uani d . 1 . . C H21 0.7429 0.4283 0.3714 0.124 Uiso calc R 1 . . H C22 0.3378(5) 0.2915(5) 0.3037(4) 0.0740(13) Uani d . 1 . . C C23 0.4468(6) 0.2963(10) 0.3691(4) 0.116(3) Uani d . 1 . . C H23 0.5199 0.2629 0.3463 0.139 Uiso calc R 1 . . H C24 0.4513(8) 0.3507(14) 0.4703(5) 0.154(4) Uani d . 1 . . C H24 0.5262 0.3542 0.5140 0.185 Uiso calc R 1 . . H C25 0.3456(11) 0.3970(15) 0.5022(7) 0.164(5) Uani d . 1 . . C H25 0.3468 0.4314 0.5693 0.197 Uiso calc R 1 . . H C26 0.2362(11) 0.3948(11) 0.4383(8) 0.152(4) Uani d . 1 . . C H26 0.1634 0.4289 0.4612 0.182 Uiso calc R 1 . . H C27 0.2335(6) 0.3416(9) 0.3389(5) 0.110(2) Uani d . 1 . . C H27 0.1583 0.3403 0.2954 0.133 Uiso calc R 1 . . H O1 0.5062(3) 0.1777(3) -0.1908(2) 0.0698(9) Uani d . 1 . . O O2 0.3157(3) 0.3610(3) -0.1351(2) 0.0676(8) Uani d . 1 . . O O3 0.3036(3) 0.3364(3) 0.0936(2) 0.0656(8) Uani d . 1 . . O O4 0.4739(3) 0.1896(3) 0.1592(2) 0.0590(7) Uani d . 1 . . O O5 0.6075(2) 0.1969(3) -0.0281(2) 0.0553(7) Uani d . 1 . . O O6 0.7558(3) 0.2689(3) 0.2285(2) 0.0643(8) Uani d . 1 . . O P1 0.33112(10) 0.21660(13) 0.17683(10) 0.0638(3) Uani d . 1 . . P B1 0.2263(6) 0.0669(7) 0.1569(6) 0.090(2) Uani d . 1 . . B HA 0.1425 0.0935 0.1665 0.135 Uiso calc R 1 . . H HB 0.2542 -0.0029 0.2063 0.135 Uiso calc R 1 . . H HC 0.2277 0.0325 0.0875 0.135 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 C1 0.066(2) 0.0489(19) 0.056(2) -0.008(2) 0.0065(19) -0.002(2) C2 0.058(2) 0.0422(18) 0.064(2) 0.001(2) 0.0016(18) 0.010(2) C3 0.065(2) 0.045(2) 0.064(3) 0.006(2) 0.009(2) 0.006(2) C4 0.064(2) 0.0415(18) 0.054(2) -0.0044(19) 0.0064(19) 0.0002(19) C5 0.056(2) 0.0448(18) 0.055(2) -0.006(2) 0.0053(17) -0.004(2) C6 0.060(2) 0.056(2) 0.060(2) 0.003(2) 0.0076(18) -0.003(2) C7 0.092(3) 0.109(5) 0.072(3) -0.005(4) 0.018(3) -0.014(4) C8 0.068(3) 0.087(3) 0.061(3) -0.002(3) -0.005(2) 0.007(3) C9 0.059(2) 0.059(2) 0.054(2) 0.004(3) -0.0057(18) 0.000(2) C10 0.082(3) 0.062(3) 0.079(3) 0.018(3) -0.003(3) -0.004(3) C11 0.109(4) 0.053(3) 0.105(4) -0.014(3) -0.010(4) 0.006(3) C12 0.079(3) 0.073(3) 0.106(4) -0.020(3) 0.007(3) -0.001(3) C13 0.069(3) 0.085(3) 0.086(3) 0.006(3) 0.017(3) -0.001(3) C14 0.081(3) 0.056(3) 0.078(3) -0.002(3) 0.009(3) -0.006(3) C15 0.093(3) 0.091(4) 0.076(3) 0.020(4) -0.016(2) 0.004(4) C16 0.077(3) 0.084(3) 0.058(3) -0.009(3) 0.000(2) -0.001(3) C17 0.126(5) 0.116(5) 0.087(4) -0.001(6) -0.029(3) 0.007(5) C18 0.176(8) 0.172(10) 0.071(4) -0.026(8) -0.040(4) 0.003(6) C19 0.143(7) 0.175(9) 0.066(4) -0.036(8) 0.009(4) -0.027(6) C20 0.133(6) 0.144(7) 0.108(5) -0.016(6) 0.022(5) -0.044(6) C21 0.112(5) 0.111(5) 0.087(4) 0.012(5) 0.009(3) -0.017(4) C22 0.076(3) 0.070(3) 0.080(3) 0.003(3) 0.025(3) 0.010(3) C23 0.110(4) 0.166(8) 0.074(3) 0.021(6) 0.020(3) 0.003(5) C24 0.151(7) 0.233(12) 0.080(4) -0.012(9) 0.022(4) -0.010(7) C25 0.178(8) 0.227(13) 0.097(5) -0.037(10) 0.058(6) -0.043(8) C26 0.164(8) 0.161(9) 0.147(7) 0.009(8) 0.087(7) -0.041(8) C27 0.104(4) 0.122(5) 0.112(4) -0.001(5) 0.042(4) -0.018(5) O1 0.0709(17) 0.076(2) 0.0624(17) -0.0056(18) 0.0049(14) -0.0139(18) O2 0.0684(18) 0.0516(16) 0.079(2) -0.0038(17) -0.0066(15) 0.0105(17) O3 0.0620(16) 0.0646(17) 0.0717(18) 0.0172(16) 0.0145(14) 0.0099(17) O4 0.0605(15) 0.0494(15) 0.0691(17) 0.0049(15) 0.0167(13) 0.0117(15) O5 0.0581(14) 0.0505(15) 0.0570(15) -0.0012(15) 0.0056(12) -0.0036(15) O6 0.0709(17) 0.0566(15) 0.0622(17) 0.0000(17) -0.0060(14) -0.0046(16) P1 0.0609(6) 0.0591(6) 0.0745(7) 0.0037(6) 0.0204(5) 0.0064(7) B1 0.078(4) 0.072(3) 0.124(5) -0.013(4) 0.033(4) 0.001(4) 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 C1 O1 . 1.396(5) ? C1 O5 . 1.414(5) ? C1 C2 . 1.522(5) ? C1 H1 . 0.9800 ? C2 O2 . 1.415(5) ? C2 C3 . 1.516(6) ? C2 H2 . 0.9800 ? C3 O3 . 1.458(4) ? C3 C4 . 1.516(6) ? C3 H3 . 0.9800 ? C4 O4 . 1.457(4) ? C4 C5 . 1.507(5) ? C4 H4 . 0.9800 ? C5 O5 . 1.426(5) ? C5 C6 . 1.498(6) ? C5 H5 . 0.9800 ? C6 O6 . 1.414(5) ? C6 H6A . 0.9700 ? C6 H6B . 0.9700 ? C7 O1 . 1.431(5) ? C7 H7A . 0.9600 ? C7 H7B . 0.9600 ? C7 H7C . 0.9600 ? C8 O2 . 1.424(6) ? C8 C9 . 1.494(6) ? C8 H8A . 0.9700 ? C8 H8B . 0.9700 ? C9 C14 . 1.360(6) ? C9 C10 . 1.399(7) ? C10 C11 . 1.387(8) ? C10 H10 . 0.9300 ? C11 C12 . 1.357(8) ? C11 H11 . 0.9300 ? C12 C13 . 1.388(9) ? C12 H12 . 0.9300 ? C13 C14 . 1.360(7) ? C13 H13 . 0.9300 ? C14 H14 . 0.9300 ? C15 O6 . 1.390(6) ? C15 C16 . 1.509(7) ? C15 H15A . 0.9700 ? C15 H15B . 0.9700 ? C16 C17 . 1.350(8) ? C16 C21 . 1.360(9) ? C17 C18 . 1.352(10) ? C17 H17 . 0.9300 ? C18 C19 . 1.349(14) ? C18 H18 . 0.9300 ? C19 C20 . 1.331(12) ? C19 H19 . 0.9300 ? C20 C21 . 1.397(9) ? C20 H20 . 0.9300 ? C21 H21 . 0.9300 ? C22 C27 . 1.351(7) ? C22 C23 . 1.365(8) ? C22 P1 . 1.790(5) y C23 C24 . 1.409(10) ? C23 H23 . 0.9300 ? C24 C25 . 1.332(12) ? C24 H24 . 0.9300 ? C25 C26 . 1.358(12) ? C25 H25 . 0.9300 ? C26 C27 . 1.384(11) ? C26 H26 . 0.9300 ? C27 H27 . 0.9300 ? O3 P1 . 1.597(3) y O4 P1 . 1.600(3) y P1 B1 . 1.851(6) y B1 HA . 0.9600 ? B1 HB . 0.9600 ? B1 HC . 0.9600 ?