#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010452.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_2010452 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 262 _journal_page_last 265 _publ_section_title ; Novel N-Acyl \a-Azidopyrrolidines (N-Acyliminium-Ion Precursors) ; loop_ _publ_author_name 'Lynch, Vincent M.' 'Hulme, Christopher' 'Magnus, Philip' 'Davis, Brian E.' _chemical_formula_moiety 'C14 H17 N7 O4' _chemical_formula_sum 'C14 H17 N7 O4' _chemical_formula_weight 347.33 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21 /c' _cell_length_a 10.198(2) _cell_length_b 18.087(3) _cell_length_c 10.232(2) _cell_angle_alpha 90.0 _cell_angle_beta 119.770(10) _cell_angle_gamma 90.0 _cell_volume 1638.2(6) _cell_formula_units_z 4 _cell_measurement_temperature 173.0(10) _exptl_crystal_density_diffrn 1.41 _diffrn_ambient_temperature 173.0(10) _refine_ls_R_factor_obs 0.0400 _refine_ls_wR_factor_obs 0.0411 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 N1 0.3893(2) 0.71746(10) 0.3038(2) 0.0276(9) Uani C2 0.4041(3) 0.64083(13) 0.2673(3) 0.0286(12) Uani C3 0.5411(3) 0.6431(2) 0.2474(3) 0.0352(13) Uani C4 0.6375(3) 0.7036(2) 0.3548(3) 0.0393(13) Uani C5 0.5221(3) 0.76169(13) 0.3378(3) 0.0307(11) Uani N6 0.4335(2) 0.59211(11) 0.3964(3) 0.0385(11) Uani N7 0.3308(3) 0.54766(12) 0.3696(3) 0.0478(14) Uani N8 0.2449(3) 0.50520(14) 0.3581(4) 0.077(2) Uani N9 0.4863(2) 0.80972(11) 0.2061(2) 0.0371(11) Uani N10 0.4728(2) 0.87591(13) 0.2250(2) 0.0363(11) Uani N11 0.4587(3) 0.93755(13) 0.2284(3) 0.0581(14) Uani C12 0.2740(3) 0.74558(13) 0.3192(3) 0.0270(11) Uani O13 0.2785(2) 0.80767(9) 0.3685(2) 0.0394(9) Uani C14 0.1358(3) 0.69782(12) 0.2620(3) 0.0249(10) Uani C15 0.0934(3) 0.66871(13) 0.3608(3) 0.0263(11) Uani C16 -0.0381(3) 0.62663(12) 0.3041(3) 0.0256(11) Uani C17 -0.1281(3) 0.61689(12) 0.1495(3) 0.0261(11) Uani C18 -0.0834(3) 0.64571(12) 0.0513(3) 0.0261(11) Uani C19 0.0494(3) 0.68584(13) 0.1086(3) 0.0277(11) Uani O20 -0.0882(2) 0.59303(9) 0.3901(2) 0.0333(8) Uani C21 0.0088(4) 0.5947(2) 0.5487(3) 0.0402(15) Uani O22 -0.2641(2) 0.57972(9) 0.0921(2) 0.0347(8) Uani C23 -0.2556(4) 0.5029(2) 0.0659(4) 0.048(2) Uani O24 -0.1776(2) 0.63160(9) -0.0969(2) 0.0340(8) Uani C25 -0.1268(4) 0.6531(2) -0.1991(3) 0.0367(14) Uani H2 0.312(3) 0.6240(12) 0.179(3) 0.030(6) Uiso H3A 0.511(3) 0.6577(14) 0.141(3) 0.047(8) Uiso H3B 0.592(2) 0.5964(13) 0.268(2) 0.029(6) Uiso H4A 0.707(3) 0.7231(14) 0.328(3) 0.046(8) Uiso H4B 0.690(3) 0.687(2) 0.465(3) 0.063(9) Uiso H5 0.551(2) 0.7927(12) 0.429(2) 0.027(6) Uiso H15 0.152(2) 0.6754(11) 0.463(3) 0.021(6) Uiso H19 0.084(2) 0.7043(11) 0.043(2) 0.026(6) Uiso H21A -0.041(3) 0.5664(13) 0.591(3) 0.033(7) Uiso H21B 0.023(3) 0.6464(15) 0.588(3) 0.039(7) Uiso H21C 0.110(3) 0.575(2) 0.578(3) 0.061(9) Uiso H23A -0.186(4) 0.478(2) 0.159(4) 0.092(12) Uiso H23B -0.218(4) 0.495(2) -0.005(4) 0.090(12) Uiso H23C -0.357(4) 0.481(2) 0.029(3) 0.067(9) Uiso H25A -0.206(3) 0.6395(14) -0.293(3) 0.043(8) Uiso H25B -0.034(3) 0.6284(15) -0.174(3) 0.047(8) Uiso H25C -0.118(3) 0.7090(15) -0.204(3) 0.041(7) Uiso 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 N1 0.0257(11) 0.0243(11) 0.0341(12) -0.0051(9) 0.0158(10) -0.0025(9) C2 0.0301(15) 0.0274(14) 0.0309(15) -0.0016(11) 0.0170(13) -0.0032(11) C3 0.036(2) 0.034(2) 0.044(2) 0.0033(13) 0.0256(14) 0.0032(13) C4 0.0271(15) 0.041(2) 0.050(2) 0.0012(13) 0.0187(15) 0.0072(14) C5 0.0306(14) 0.0288(14) 0.0284(15) -0.0069(11) 0.0113(12) 0.0009(12) N6 0.0447(13) 0.0301(12) 0.0507(15) -0.0037(11) 0.0311(12) 0.0030(11) N7 0.061(2) 0.0268(13) 0.076(2) 0.0041(12) 0.050(2) 0.0004(12) N8 0.086(2) 0.0361(15) 0.141(3) -0.0155(15) 0.081(2) -0.001(2) N9 0.0447(14) 0.0270(12) 0.0392(14) -0.0053(10) 0.0204(12) 0.0015(10) N10 0.0324(13) 0.0379(13) 0.0353(14) -0.0015(11) 0.0143(11) 0.0033(11) N11 0.080(2) 0.0338(14) 0.058(2) 0.0073(14) 0.033(2) 0.0063(13) C12 0.0264(14) 0.0276(13) 0.0255(14) 0.0005(11) 0.0116(11) 0.0015(11) O13 0.0358(11) 0.0263(10) 0.0524(12) -0.0009(8) 0.0190(9) -0.0098(9) C14 0.0250(13) 0.0212(12) 0.0297(14) 0.0032(10) 0.0145(11) 0.0000(11) C15 0.0266(14) 0.0282(13) 0.0212(14) 0.0052(11) 0.0096(12) -0.0007(11) C16 0.0259(13) 0.0239(12) 0.0316(14) 0.0047(10) 0.0179(12) 0.0010(11) C17 0.0209(13) 0.0260(13) 0.0323(15) 0.0016(10) 0.0139(12) -0.0010(11) C18 0.0220(13) 0.0298(13) 0.0237(14) 0.0042(11) 0.0092(11) 0.0021(11) C19 0.0282(14) 0.0285(14) 0.0308(15) 0.0013(11) 0.0180(12) 0.0037(11) O20 0.0345(10) 0.0421(10) 0.0285(10) -0.0042(8) 0.0196(8) 0.0010(8) C21 0.051(2) 0.045(2) 0.032(2) -0.008(2) 0.026(2) 0.0009(14) O22 0.0265(10) 0.0404(10) 0.0392(11) -0.0076(8) 0.0178(9) -0.0054(8) C23 0.046(2) 0.034(2) 0.055(2) -0.011(2) 0.017(2) -0.003(2) O24 0.0312(10) 0.0440(11) 0.0246(10) -0.0030(8) 0.0122(8) 0.0017(8) C25 0.040(2) 0.044(2) 0.027(2) -0.001(2) 0.0176(15) -0.0004(14) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C2 N1 . . 1.462(3) yes C5 N1 . . 1.459(3) yes C12 N1 . . 1.360(4) yes C3 C2 . . 1.509(5) yes N6 C2 . . 1.489(4) yes H2 C2 . . 0.97(2) no C4 C3 . . 1.516(4) yes H3A C3 . . 1.01(3) no H3B C3 . . 0.96(2) no C5 C4 . . 1.521(4) yes H4A C4 . . 0.95(3) no H4B C4 . . 1.03(3) no N9 C5 . . 1.488(4) yes H5 C5 . . 1.00(2) no N7 N6 . . 1.238(3) yes N8 N7 . . 1.127(4) yes N10 N9 . . 1.231(3) yes N11 N10 . . 1.127(3) yes O13 C12 . . 1.223(3) yes C14 C12 . . 1.502(3) yes C15 C14 . . 1.385(4) yes C19 C14 . . 1.384(3) yes C16 C15 . . 1.393(3) yes H15 C15 . . 0.92(2) no C17 C16 . . 1.391(3) yes O20 C16 . . 1.361(4) yes C18 C17 . . 1.394(4) yes O22 C17 . . 1.383(3) yes C19 C18 . . 1.385(3) yes O24 C18 . . 1.357(2) yes H19 C19 . . 0.96(3) no C21 O20 . . 1.421(3) yes H21A C21 . . 0.96(3) no H21B C21 . . 1.00(3) no H21C C21 . . 0.99(3) no C23 O22 . . 1.427(3) yes H23A C23 . . 0.98(3) no H23B C23 . . 0.98(5) no H23C C23 . . 0.99(3) no C25 O24 . . 1.433(5) yes H25A C25 . . 0.93(2) no H25B C25 . . 0.96(3) no H25C C25 . . 1.02(3) no