#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009020.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_2009020 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1701 _journal_page_last 1704 _publ_section_title ; A boron-containing estrogen mimic ; loop_ _publ_author_name 'Robinson, Paul D.' 'Groziak, Michael P.' _chemical_formula_moiety 'C13 H12 B N3 O3, H2 O' _chemical_formula_sum 'C13 H14 B N3 O4' _chemical_formula_weight 287.08 _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 8.885(3) _cell_length_b 10.2996(19) _cell_length_c 8.5543(15) _cell_angle_alpha 111.952(11) _cell_angle_beta 98.61(3) _cell_angle_gamma 103.04(3) _cell_volume 683.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.396 _diffrn_ambient_temperature 296 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 .74521(17) .66309(14) -.09367(16) .0621(4) Uani d . 1 . . O B1 .7605(2) .5404(2) -.0755(2) .0476(5) Uani d . 1 . . B N2 .72545(16) .51123(14) .07114(17) .0475(4) Uani d . 1 . . N N3 .74239(18) .38762(16) .09353(18) .0554(4) Uani d . 1 . . N C4 .7923(2) .29686(19) -.0204(2) .0538(5) Uani d . 1 . . C C4a .83296(19) .30593(18) -.1747(2) .0465(4) Uani d . 1 . . C C5 .8859(2) .19768(19) -.2879(2) .0517(4) Uani d . 1 . . C C6 .9211(2) .21005(19) -.4341(2) .0516(4) Uani d . 1 . . C O6 .97582(18) .10754(15) -.54486(18) .0642(4) Uani d D 1 . . O C7 .9009(2) .32667(19) -.4712(2) .0573(5) Uani d . 1 . . C C8 .8508(2) .43286(19) -.3586(2) .0554(5) Uani d . 1 . . C C8a .81630(19) .42612(17) -.2070(2) .0467(4) Uani d . 1 . . C C9 .67492(19) .60424(19) .2093(2) .0481(4) Uani d . 1 . . C C10 .6495(2) .5742(2) .3494(2) .0582(5) Uani d . 1 . . C C11 .6032(2) .6753(2) .4779(3) .0663(5) Uani d . 1 . . C C12 .5823(2) .7986(2) .4652(3) .0656(5) Uani d . 1 . . C C13 .6093(2) .8179(2) .3189(2) .0559(5) Uani d . 1 . . C O13 .58729(17) .93918(15) .30460(17) .0706(4) Uani d . 1 . . O C14 .6203(3) .9634(2) .1584(3) .0799(6) Uani d . 1 . . C N14 .65527(17) .72507(16) .19423(18) .0511(4) Uani d . 1 . . N O15 .9529(3) .8790(2) -.1581(3) .0990(6) Uani d D 1 . . O H1 .7073 .7088 -.0170 .093 Uiso calc R 1 . . H H4 .8036 .2159 -.0015 .065 Uiso calc R 1 . . H H5 .8971 .1186 -.2646 .062 Uiso calc R 1 . . H H6a .992(6) .054(5) -.497(6) .096 Uiso d PD .52(3) A 1 H H6b 1.001(6) .126(5) -.628(5) .096 Uiso d PD .48(3) A 2 H H7 .9212 .3325 -.5723 .069 Uiso calc R 1 . . H H8 .8396 .5112 -.3835 .066 Uiso calc R 1 . . H H10 .6627 .4897 .3575 .070 Uiso calc R 1 . . H H11 .5862 .6585 .5743 .080 Uiso calc R 1 . . H H12 .5514 .8664 .5509 .079 Uiso calc R 1 . . H H14a .7293 .9680 .1574 .120 Uiso calc R 1 . . H H14b .6040 1.0544 .1662 .120 Uiso calc R 1 . . H H14c .5500 .8840 .0530 .120 Uiso calc R 1 . . H H15a .891(3) .811(3) -.151(4) .148 Uiso d D 1 . . H H15b .885(3) .915(4) -.141(5) .148 Uiso d 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 .0918(10) .0547(7) .0581(8) .0331(7) .0333(7) .0318(6) B1 .0501(11) .0451(11) .0474(10) .0097(9) .0089(9) .0236(9) N2 .0531(9) .0473(8) .0454(7) .0163(6) .0147(6) .0218(6) N3 .0708(10) .0558(9) .0536(8) .0250(8) .0225(8) .0323(7) C4 .0679(12) .0518(10) .0523(10) .0230(9) .0200(9) .0289(9) C4a .0483(10) .0461(9) .0442(9) .0114(8) .0099(7) .0207(7) C5 .0600(11) .0484(10) .0520(9) .0190(8) .0174(8) .0245(8) O6 .0909(10) .0612(8) .0571(8) .0366(7) .0362(7) .0286(6) C6 .0569(11) .0490(10) .0477(9) .0157(8) .0160(8) .0186(8) C7 .0749(12) .0554(11) .0480(9) .0203(9) .0238(9) .0254(9) C8 .0722(12) .0498(10) .0516(10) .0200(9) .0193(9) .0273(8) C8a .0495(10) .0448(9) .0436(9) .0096(7) .0088(7) .0205(7) C9 .0424(9) .0524(10) .0470(9) .0118(7) .0098(7) .0208(8) C10 .0631(12) .0661(12) .0553(10) .0229(9) .0227(9) .0319(9) C11 .0694(13) .0816(14) .0558(11) .0245(11) .0283(9) .0322(10) C12 .0692(13) .0714(13) .0596(11) .0288(10) .0299(10) .0224(10) C13 .0506(10) .0581(11) .0571(11) .0199(9) .0144(8) .0201(9) O13 .0857(10) .0680(9) .0713(9) .0398(7) .0304(7) .0303(7) C14 .1071(18) .0718(14) .0751(13) .0415(13) .0240(13) .0382(12) N14 .0503(8) .0535(8) .0488(8) .0173(7) .0130(6) .0200(7) O15 .1260(16) .0745(11) .0908(11) .0074(10) .0339(11) .0402(10) 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 B1 O1 . 1.363(2) yes C6 O6 . 1.368(2) yes O13 C13 . 1.353(2) no O13 C14 . 1.422(2) no N2 N3 . 1.3930(19) yes N2 C9 . 1.422(2) yes B1 N2 . 1.455(2) yes N3 C4 . 1.287(2) yes N14 C13 . 1.328(2) no N14 C9 . 1.344(2) no C4a C8a . 1.399(2) yes C4a C5 . 1.403(2) no C5 C6 . 1.377(2) no C4 C4a . 1.449(2) yes C6 C7 . 1.394(2) no C7 C8 . 1.372(2) no C8 C8a . 1.398(2) no C8a B1 . 1.529(3) yes C9 C10 . 1.382(2) no C10 C11 . 1.390(3) no C11 C12 . 1.364(3) no C12 C13 . 1.386(3) no C4 H4 . .9300 no C5 H5 . .9300 no C7 H7 . .9300 no C8 H8 . .9300 no C10 H10 . .9300 no C11 H11 . .9300 no C12 H12 . .9300 no C14 H14a . .9600 no C14 H14b . .9600 no C14 H14c . .9600 no _cod_database_code 2009020