#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051294.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_7051294 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _chemical_formula_weight 319.42 _chemical_formula_sum 'C18 H27 N2 O3 ' _chemical_formula_moiety 'C18 H27 N2 O3 ' _cell_length_a 11.494(3) _cell_length_b 25.328(3) _cell_length_c 6.1281(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1784.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 288.2 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' _exptl_crystal_density_diffrn 1.189 _diffrn_ambient_temperature 288.2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_refinement_flags O1 0.7228(2) 0.0537(1) 0.1395(4) 0.0213(7) Uani d . 1.00 . O2 1.0100(2) 0.2276(1) -0.4167(5) 0.0283(8) Uani d . 1.00 . O3 1.2560(2) 0.1340(1) 0.0469(5) 0.0239(8) Uani d . 1.00 . N1 1.1014(3) 0.2101(1) -0.3183(6) 0.0178(8) Uani d . 1.00 . N2 1.2181(3) 0.1660(1) -0.0962(5) 0.0184(8) Uani d . 1.00 . C1 0.3413(4) -0.0358(2) 0.0881(8) 0.030(1) Uani d . 1.00 . C2 0.4181(3) 0.0099(2) 0.0056(8) 0.025(1) Uani d . 1.00 . C3 0.5302(4) 0.0162(2) 0.1410(7) 0.0223(10) Uani d . 1.00 . C4 0.5053(4) 0.0407(2) 0.3662(8) 0.037(1) Uani d . 1.00 . C5 0.6170(3) 0.0493(2) 0.0119(7) 0.023(1) Uani d . 1.00 . C6 0.8122(3) 0.0831(2) 0.0551(7) 0.0192(9) Uani d . 1.00 . C7 0.8112(3) 0.1059(2) -0.1509(6) 0.0197(9) Uani d . 1.00 . C8 0.9070(3) 0.1350(2) -0.2187(6) 0.0182(10) Uani d . 1.00 . C9 1.0049(3) 0.1416(1) -0.0838(6) 0.0164(9) Uani d . 1.00 . C10 1.0046(3) 0.1181(2) 0.1218(6) 0.0202(10) Uani d . 1.00 . C11 0.9090(3) 0.0889(2) 0.1894(7) 0.021(1) Uani d . 1.00 . C12 1.1056(3) 0.1719(1) -0.1623(6) 0.0166(8) Uani d . 1.00 . C13 1.2166(3) 0.2375(1) -0.3486(6) 0.0178(9) Uani d . 1.00 . C14 1.2336(4) 0.2473(2) -0.5905(7) 0.025(1) Uani d . 1.00 . C15 1.2082(4) 0.2901(2) -0.2240(7) 0.026(1) Uani d . 1.00 . C16 1.3012(3) 0.1966(2) -0.2425(7) 0.0190(10) Uani d . 1.00 . C17 1.3503(4) 0.1564(2) -0.4067(7) 0.025(1) Uani d . 1.00 . C18 1.3991(4) 0.2205(2) -0.1040(7) 0.026(1) Uani d . 1.00 . H1 0.3201 -0.0294 0.2354 0.0358 Uiso calc . 1.00 . H2 0.2732 -0.0380 0.0007 0.0358 Uiso calc . 1.00 . H3 0.3834 -0.0680 0.0785 0.0358 Uiso calc . 1.00 . H4 0.4389 0.0030 -0.1419 0.0300 Uiso calc . 1.00 . H5 0.3749 0.0417 0.0135 0.0300 Uiso calc . 1.00 . H6 0.5630 -0.0179 0.1629 0.0261 Uiso calc . 1.00 . H7 0.5756 0.0431 0.4471 0.0452 Uiso calc . 1.00 . H8 0.4734 0.0750 0.3477 0.0452 Uiso calc . 1.00 . H9 0.4514 0.0192 0.4431 0.0452 Uiso calc . 1.00 . H10 0.5856 0.0834 -0.0139 0.0276 Uiso calc . 1.00 . H11 0.6334 0.0327 -0.1237 0.0276 Uiso calc . 1.00 . H12 0.7459 0.1016 -0.2445 0.0233 Uiso calc . 1.00 . H13 0.9064 0.1508 -0.3594 0.0219 Uiso calc . 1.00 . H14 1.0699 0.1220 0.2156 0.0244 Uiso calc . 1.00 . H15 0.9094 0.0727 0.3293 0.0258 Uiso calc . 1.00 . H16 1.3061 0.2645 -0.6137 0.0303 Uiso calc . 1.00 . H17 1.2328 0.2146 -0.6663 0.0303 Uiso calc . 1.00 . H18 1.1724 0.2691 -0.6432 0.0303 Uiso calc . 1.00 . H19 1.2795 0.3088 -0.2377 0.0315 Uiso calc . 1.00 . H20 1.1469 0.3107 -0.2834 0.0315 Uiso calc . 1.00 . H21 1.1931 0.2833 -0.0744 0.0315 Uiso calc . 1.00 . H22 1.2884 0.1415 -0.4888 0.0301 Uiso calc . 1.00 . H23 1.4032 0.1735 -0.5022 0.0301 Uiso calc . 1.00 . H24 1.3898 0.1291 -0.3297 0.0301 Uiso calc . 1.00 . H25 1.4409 0.1930 -0.0338 0.0311 Uiso calc . 1.00 . H26 1.4503 0.2400 -0.1952 0.0311 Uiso calc . 1.00 . H27 1.3666 0.2434 0.0028 0.0311 Uiso calc . 1.00 . 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 O(1) 0.014(1) 0.027(1) 0.023(1) -0.008(1) -0.002(1) 0.006(1) O(2) 0.014(1) 0.035(2) 0.035(2) 0.003(1) -0.003(1) 0.015(2) O(3) 0.018(1) 0.027(2) 0.026(2) 0.000(1) -0.005(1) 0.009(1) N(1) 0.012(1) 0.019(2) 0.022(2) -0.003(1) 0.001(1) 0.006(1) N(2) 0.014(1) 0.020(2) 0.021(2) -0.003(1) 0.002(1) 0.002(1) C(1) 0.019(2) 0.032(2) 0.037(3) -0.006(2) 0.001(2) -0.002(2) C(2) 0.018(2) 0.024(2) 0.034(2) -0.002(2) -0.002(2) -0.001(2) C(3) 0.016(2) 0.022(2) 0.029(2) -0.003(2) 0.003(2) -0.003(2) C(4) 0.032(3) 0.049(3) 0.030(2) -0.008(3) 0.012(2) -0.009(2) C(5) 0.015(2) 0.027(2) 0.026(2) -0.004(2) -0.002(1) 0.002(2) C(6) 0.017(2) 0.017(2) 0.024(2) -0.002(2) 0.004(1) 0.003(2) C(7) 0.018(2) 0.021(2) 0.021(2) -0.001(2) -0.001(2) 0.003(2) C(8) 0.017(2) 0.019(2) 0.019(2) 0.000(2) -0.001(1) 0.000(2) C(9) 0.016(2) 0.014(2) 0.019(2) -0.002(2) 0.001(1) 0.001(2) C(10) 0.016(2) 0.025(2) 0.020(2) -0.001(2) -0.003(2) 0.005(2) C(11) 0.020(2) 0.021(2) 0.023(2) -0.003(2) -0.001(2) 0.006(2) C(12) 0.014(1) 0.018(2) 0.018(2) 0.000(2) 0.001(2) 0.001(1) C(13) 0.011(2) 0.019(2) 0.023(2) -0.003(1) 0.003(2) 0.005(2) C(14) 0.020(2) 0.031(2) 0.024(2) -0.005(2) 0.003(2) 0.005(2) C(15) 0.030(2) 0.017(2) 0.033(2) -0.003(2) 0.001(2) -0.002(2) C(16) 0.009(2) 0.023(2) 0.025(2) -0.003(1) 0.003(1) -0.001(1) C(17) 0.018(2) 0.027(2) 0.029(2) 0.003(2) 0.006(2) -0.006(2) C(18) 0.018(2) 0.033(2) 0.027(2) -0.008(2) -0.006(2) 0.001(2) _refine_ls_R_factor_obs 0.0669 _refine_ls_wR_factor_obs 0.0830 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O(1) C(5) 1.451(7) 1_555 1_555 yes O(1) C(6) 1.370(6) 1_555 1_555 yes O(2) N(1) 1.290(6) 1_555 1_555 yes O(3) N(2) 1.271(6) 1_555 1_555 yes N(1) C(12) 1.361(7) 1_555 1_555 yes N(1) C(13) 1.506(7) 1_555 1_555 yes N(2) C(12) 1.364(7) 1_555 1_555 yes N(2) C(16) 1.523(7) 1_555 1_555 yes C(1) C(2) 1.541(8) 1_555 1_555 yes C(2) C(3) 1.541(8) 1_555 1_555 yes C(3) C(4) 1.541(9) 1_555 1_555 yes C(3) C(5) 1.526(8) 1_555 1_555 yes C(6) C(7) 1.388(8) 1_555 1_555 yes C(6) C(11) 1.391(8) 1_555 1_555 yes C(7) C(8) 1.390(7) 1_555 1_555 yes C(8) C(9) 1.406(7) 1_555 1_555 yes C(9) C(10) 1.394(7) 1_555 1_555 yes C(9) C(12) 1.469(7) 1_555 1_555 yes C(10) C(11) 1.388(8) 1_555 1_555 yes C(13) C(14) 1.515(8) 1_555 1_555 yes C(13) C(15) 1.540(8) 1_555 1_555 yes C(13) C(16) 1.561(8) 1_555 1_555 yes C(16) C(17) 1.540(8) 1_555 1_555 yes C(16) C(18) 1.533(7) 1_555 1_555 yes