#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202405.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_2202405 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first o1925 _journal_page_last o1926 _publ_section_title ; tert-Butyl (2R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-iodopropionate ; loop_ _publ_author_name 'Clegg, William' 'Horsburgh, Lynne' _chemical_formula_moiety 'C22 H24 I N O4' _chemical_formula_sum 'C22 H24 I N O4' _chemical_formula_iupac 'C22 H24 I N O4' _chemical_formula_weight 493.32 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 9.2875(7) _cell_length_b 12.3181(9) _cell_length_c 18.9028(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2162.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _exptl_crystal_density_diffrn 1.515 _diffrn_ambient_temperature 160(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 I1 0.828574(19) -0.054789(14) 0.548113(9) 0.03339(5) Uani d . 1 . . I C1 0.6013(3) -0.02090(19) 0.55378(14) 0.0259(5) Uani d . 1 . . C H1A 0.5596 -0.0241 0.5056 0.031 Uiso calc R 1 . . H H1B 0.5536 -0.0773 0.5829 0.031 Uiso calc R 1 . . H C2 0.5717(3) 0.09006(18) 0.58564(13) 0.0212(5) Uani d . 1 . . C H2 0.4646 0.0981 0.5882 0.025 Uiso calc R 1 . . H C3 0.6280(3) 0.1004(2) 0.66122(12) 0.0213(5) Uani d . 1 . . C O1 0.70426(18) 0.17296(14) 0.68158(8) 0.0273(4) Uani d . 1 . . O O2 0.57971(18) 0.01641(13) 0.69861(8) 0.0242(4) Uani d . 1 . . O C4 0.6154(3) 0.0011(2) 0.77501(13) 0.0245(6) Uani d . 1 . . C C5 0.5527(3) -0.1102(2) 0.79020(14) 0.0321(7) Uani d . 1 . . C H5A 0.4503 -0.1108 0.7777 0.048 Uiso calc R 1 . . H H5B 0.5636 -0.1268 0.8406 0.048 Uiso calc R 1 . . H H5C 0.6037 -0.1649 0.7621 0.048 Uiso calc R 1 . . H C6 0.5399(3) 0.0886(2) 0.81728(13) 0.0306(6) Uani d . 1 . . C H6A 0.5768 0.1600 0.8032 0.046 Uiso calc R 1 . . H H6B 0.5581 0.0773 0.8678 0.046 Uiso calc R 1 . . H H6C 0.4361 0.0853 0.8082 0.046 Uiso calc R 1 . . H C7 0.7776(3) 0.0003(2) 0.78534(15) 0.0315(7) Uani d . 1 . . C H7A 0.8220 -0.0472 0.7499 0.047 Uiso calc R 1 . . H H7B 0.8003 -0.0267 0.8328 0.047 Uiso calc R 1 . . H H7C 0.8152 0.0742 0.7800 0.047 Uiso calc R 1 . . H N1 0.6244(2) 0.17903(15) 0.54236(11) 0.0231(4) Uani d . 1 . . N H1 0.7050 0.2124 0.5537 0.028 Uiso calc R 1 . . H C8 0.5496(3) 0.21029(19) 0.48489(12) 0.0227(5) Uani d . 1 . . C O3 0.42824(18) 0.18198(14) 0.47025(8) 0.0284(4) Uani d . 1 . . O O4 0.62994(17) 0.27758(13) 0.44516(9) 0.0284(4) Uani d . 1 . . O C9 0.5719(3) 0.3031(2) 0.37576(12) 0.0226(5) Uani d . 1 . . C H9A 0.4796 0.3427 0.3800 0.027 Uiso calc R 1 . . H H9B 0.5557 0.2360 0.3480 0.027 Uiso calc R 1 . . H C10 0.6849(3) 0.37328(18) 0.34118(11) 0.0209(5) Uani d . 1 . . C H10 0.7805 0.3368 0.3462 0.025 Uiso calc R 1 . . H C11 0.6964(2) 0.48775(18) 0.37084(12) 0.0200(5) Uani d . 1 . . C C12 0.6864(2) 0.56408(18) 0.31621(11) 0.0185(4) Uani d . 1 . . C C13 0.6658(3) 0.50630(18) 0.24891(11) 0.0193(5) Uani d . 1 . . C C14 0.6576(3) 0.39513(18) 0.26291(11) 0.0189(5) Uani d . 1 . . C C15 0.7107(2) 0.52175(19) 0.44052(13) 0.0228(6) Uani d . 1 . . C H15 0.7168 0.4702 0.4778 0.027 Uiso calc R 1 . . H C16 0.7159(3) 0.6322(2) 0.45491(15) 0.0280(5) Uani d . 1 . . C H16 0.7247 0.6563 0.5025 0.034 Uiso calc R 1 . . H C17 0.7085(3) 0.7081(2) 0.40037(13) 0.0278(6) Uani d . 1 . . C H17 0.7129 0.7834 0.4111 0.033 Uiso calc R 1 . . H C18 0.6946(3) 0.67478(19) 0.33056(12) 0.0239(5) Uani d . 1 . . C H18 0.6908 0.7265 0.2933 0.029 Uiso calc R 1 . . H C19 0.6540(2) 0.5454(2) 0.18034(11) 0.0211(5) Uani d . 1 . . C H19 0.6611 0.6208 0.1705 0.025 Uiso calc R 1 . . H C20 0.6315(3) 0.4704(2) 0.12645(12) 0.0248(6) Uani d . 1 . . C H20 0.6240 0.4952 0.0790 0.030 Uiso calc R 1 . . H C21 0.6197(3) 0.3605(2) 0.14039(13) 0.0268(6) Uani d . 1 . . C H21 0.6016 0.3113 0.1027 0.032 Uiso calc R 1 . . H C22 0.6342(2) 0.3212(2) 0.20891(13) 0.0239(6) Uani d . 1 . . C H22 0.6283 0.2457 0.2185 0.029 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 I1 0.02977(8) 0.03313(9) 0.03726(9) 0.00558(8) -0.00197(8) -0.00894(8) C1 0.0219(12) 0.0289(13) 0.0268(13) -0.0033(10) -0.0032(12) -0.0010(12) C2 0.0185(12) 0.0196(12) 0.0255(13) -0.0027(10) -0.0003(10) 0.0026(10) C3 0.0209(13) 0.0211(12) 0.0220(13) 0.0042(10) 0.0050(10) 0.0007(10) O1 0.0340(11) 0.0236(9) 0.0245(9) -0.0097(8) -0.0013(7) 0.0001(7) O2 0.0247(10) 0.0258(9) 0.0221(9) -0.0071(7) -0.0028(7) 0.0057(7) C4 0.0247(13) 0.0295(14) 0.0192(13) -0.0022(11) -0.0014(11) 0.0054(11) C5 0.0296(16) 0.0340(15) 0.0326(16) -0.0048(12) -0.0021(12) 0.0138(12) C6 0.0270(14) 0.0374(16) 0.0274(14) -0.0013(12) -0.0010(11) 0.0010(11) C7 0.0219(15) 0.0317(14) 0.0409(17) 0.0005(12) -0.0028(12) 0.0078(13) N1 0.0240(10) 0.0251(10) 0.0202(10) -0.0049(8) -0.0033(9) 0.0074(9) C8 0.0274(15) 0.0183(12) 0.0225(13) -0.0006(11) 0.0035(10) 0.0018(10) O3 0.0233(9) 0.0325(10) 0.0296(11) -0.0076(8) -0.0053(7) 0.0060(7) O4 0.0301(10) 0.0321(9) 0.0232(9) -0.0096(7) -0.0064(8) 0.0107(8) C9 0.0242(13) 0.0213(13) 0.0222(13) -0.0032(10) -0.0047(10) 0.0050(10) C10 0.0212(13) 0.0203(12) 0.0211(12) 0.0005(11) -0.0011(11) 0.0011(9) C11 0.0145(13) 0.0201(11) 0.0253(13) -0.0018(9) -0.0022(10) 0.0015(9) C12 0.0120(10) 0.0220(11) 0.0215(11) -0.0007(11) 0.0008(9) 0.0009(10) C13 0.0125(11) 0.0227(11) 0.0226(12) -0.0007(11) 0.0019(11) 0.0002(9) C14 0.0145(12) 0.0231(11) 0.0192(12) 0.0006(10) 0.0015(10) 0.0001(9) C15 0.0220(13) 0.0264(12) 0.0198(13) -0.0020(9) -0.0043(9) 0.0021(9) C16 0.0258(13) 0.0338(14) 0.0244(13) -0.0008(10) -0.0041(12) -0.0032(13) C17 0.0323(16) 0.0202(13) 0.0308(14) -0.0022(11) -0.0011(11) -0.0053(11) C18 0.0246(15) 0.0205(12) 0.0265(13) -0.0010(11) 0.0015(10) 0.0044(10) C19 0.0159(11) 0.0241(12) 0.0235(11) 0.0006(11) 0.0009(9) 0.0024(10) C20 0.0219(13) 0.0381(16) 0.0143(11) 0.0006(10) -0.0005(9) 0.0029(10) C21 0.0269(14) 0.0322(15) 0.0212(13) -0.0018(11) 0.0012(10) -0.0068(11) C22 0.0242(15) 0.0208(13) 0.0267(13) -0.0018(10) 0.0010(10) -0.0009(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 I1 C1 . 2.155(2) no C1 H1A . 0.990 no C1 H1B . 0.990 no C1 C2 . 1.519(3) no C2 H2 . 1.000 no C2 C3 . 1.527(3) no C2 N1 . 1.453(3) no C3 O1 . 1.203(3) no C3 O2 . 1.331(3) no O2 C4 . 1.494(3) no C4 C5 . 1.517(3) no C4 C6 . 1.514(4) no C4 C7 . 1.520(4) no C5 H5A . 0.980 no C5 H5B . 0.980 no C5 H5C . 0.980 no C6 H6A . 0.980 no C6 H6B . 0.980 no C6 H6C . 0.980 no C7 H7A . 0.980 no C7 H7B . 0.980 no C7 H7C . 0.980 no N1 H1 . 0.880 no N1 C8 . 1.346(3) no C8 O3 . 1.212(3) no C8 O4 . 1.345(3) no O4 C9 . 1.452(3) no C9 H9A . 0.990 no C9 H9B . 0.990 no C9 C10 . 1.509(3) no C10 H10 . 1.000 no C10 C11 . 1.521(3) no C10 C14 . 1.525(3) no C11 C12 . 1.400(3) no C11 C15 . 1.388(3) no C12 C13 . 1.470(3) no C12 C18 . 1.392(3) no C13 C14 . 1.397(3) no C13 C19 . 1.387(3) no C14 C22 . 1.385(3) no C15 H15 . 0.950 no C15 C16 . 1.388(4) no C16 H16 . 0.950 no C16 C17 . 1.394(4) no C17 H17 . 0.950 no C17 C18 . 1.388(3) no C18 H18 . 0.950 no C19 H19 . 0.950 no C19 C20 . 1.391(3) no C20 H20 . 0.950 no C20 C21 . 1.384(4) no C21 H21 . 0.950 no C21 C22 . 1.389(3) no C22 H22 . 0.950 no _cod_database_code 2202405