data_2003197 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 262 _journal_page_last 265 _publ_section_title ; Novel N-Acyl \a-Azidopyrrolidines (N-Acyliminium-Ion Precursors) ; loop_ _publ_author_name 'Vincent M. Lynch' 'Christopher Hulme' 'Philip Magnus' 'Brian E. Davis' _chemical_formula_moiety 'C14 H17 N7 O4' _chemical_formula_sum 'C14 H17 N7 O4' _chemical_formula_weight 347.33 _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 119.77(1) _cell_angle_gamma 90.0 _cell_volume 1638.2(6) _cell_formula_units_z 4 _exptl_crystal_density_diffrn 1.41 _exptl_crystal_density_meas ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 50 _cell_measurement_theta_min 6.0 _cell_measurement_theta_max 12.1 _exptl_absorpt_coefficient_mu .1002 _cell_measurement_temperature 173(1) _exptl_crystal_description block _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _exptl_crystal_colour 'colorless' _diffrn_measurement_device 'Nicolet R3 diffractometer' _diffrn_measurement_method \w-scan _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3051 _reflns_number_total 2879 _reflns_number_observed 1914 _reflns_observed_criterion refl_observed_if_F_>_4.0_sigma(F) _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 1.5 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0400 _refine_ls_wR_factor_obs 0.0411 _refine_ls_wR_factor_all 0.0473 _refine_ls_goodness_of_fit_obs 1.213 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1914 _refine_ls_number_parameters 295 _refine_ls_hydrogen_treatment 'refall' _refine_ls_weighting_scheme 'calc w=1/[\s^2^(F)+0.0004F^2^]' _refine_ls_shift/esd_max 0.04 _refine_diff_density_max 0.18 _refine_diff_density_min -0.19 _refine_ls_extinction_method 'modified Larson, SHELXTL-Plus (Sheldrick, 1991 _refine_ls_extinction_coef 3.0(4)x10^-6^ loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ' International Tables Vol.IV' .002 .002 H 'International Tables Vol.IV ' 0 0 O ' International Tables Vol.IV' .008 .006 N 'International Tables Vol.IV' .004 .003 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ; Siemens P3/V Data Collection System(1989) ; ; Siemens P3/V data Collection System ; ;MPLN (Cordes, 1983); FUER (Larson, 1982); PLATON92 (Spek, 1992) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 0.3893(2) 0.71746(10) 0.3038(2) 0.0276(9) C2 0.4041(3) 0.64083(13) 0.2673(3) 0.0286(12) C3 0.5411(3) 0.6431(2) 0.2474(3) 0.0352(13) C4 0.6375(3) 0.7036(2) 0.3548(3) 0.0393(13) C5 0.5221(3) 0.76169(13) 0.3378(3) 0.0307(11) N6 0.4335(2) 0.59211(11) 0.3964(3) 0.0385(11) N7 0.3308(3) 0.54766(12) 0.3696(3) 0.0478(14) N8 0.2449(3) 0.50520(14) 0.3581(4) 0.077(2) N9 0.4863(2) 0.80972(11) 0.2061(2) 0.0371(11) N10 0.4728(2) 0.87591(13) 0.2250(2) 0.0363(11) N11 0.4587(3) 0.93755(13) 0.2284(3) 0.0581(14) C12 0.2740(3) 0.74558(13) 0.3192(3) 0.0270(11) O13 0.2785(2) 0.80767(9) 0.3685(2) 0.0394(9) C14 0.1358(3) 0.69782(12) 0.2620(3) 0.0249(10) C15 0.0934(3) 0.66871(13) 0.3608(3) 0.0263(11) C16 -0.0381(3) 0.62663(12) 0.3041(3) 0.0256(11) C17 -0.1281(3) 0.61689(12) 0.1495(3) 0.0261(11) C18 -0.0834(3) 0.64571(12) 0.0513(3) 0.0261(11) C19 0.0494(3) 0.68584(13) 0.1086(3) 0.0277(11) O20 -0.0882(2) 0.59303(9) 0.3901(2) 0.0333(8) C21 0.0088(4) 0.5947(2) 0.5487(3) 0.0402(15) O22 -0.2641(2) 0.57972(9) 0.0921(2) 0.0347(8) C23 -0.2556(4) 0.5029(2) 0.0659(4) 0.048(2) O24 -0.1776(2) 0.63160(9) -0.0969(2) 0.0340(8) C25 -0.1268(4) 0.6531(2) -0.1991(3) 0.0367(14) H2 0.312(3) 0.6240(12) 0.179(3) 0.030(6) H3A 0.511(3) 0.6577(14) 0.141(3) 0.047(8) H3B 0.592(2) 0.5964(13) 0.268(2) 0.029(6) H4A 0.707(3) 0.7231(14) 0.328(3) 0.046(8) H4B 0.690(3) 0.687(2) 0.465(3) 0.063(9) H5 0.551(2) 0.7927(12) 0.429(2) 0.027(6) H15 0.152(2) 0.6754(11) 0.463(3) 0.021(6) H19 0.084(2) 0.7043(11) 0.043(2) 0.026(6) H21A -0.041(3) 0.5664(13) 0.591(3) 0.033(7) H21B 0.023(3) 0.6464(15) 0.588(3) 0.039(7) H21C 0.110(3) 0.575(2) 0.578(3) 0.061(9) H23A -0.186(4) 0.478(2) 0.159(4) 0.092(12) H23B -0.218(4) 0.495(2) -0.005(4) 0.090(12) H23C -0.357(4) 0.481(2) 0.029(3) 0.067(9) H25A -0.206(3) 0.6395(14) -0.293(3) 0.043(8) H25B -0.034(3) 0.6284(15) -0.174(3) 0.047(8) H25C -0.118(3) 0.7090(15) -0.204(3) 0.041(7) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 N1 0.0257(11) -0.0051(9) 0.0158(10) 0.0243(11) -0.0025(9) 0.0341(12) C2 0.0301(15) -0.0016(11) 0.0170(13) 0.0274(14) -0.0032(11) 0.0309(15) C3 0.036(2) 0.0033(13) 0.0256(14) 0.034(2) 0.0032(13) 0.044(2) C4 0.0271(15) 0.0012(13) 0.0187(15) 0.041(2) 0.0072(14) 0.050(2) C5 0.0306(14) -0.0069(11) 0.0113(12) 0.0288(14) 0.0009(12) 0.0284(15) N6 0.0447(13) -0.0037(11) 0.0311(12) 0.0301(12) 0.0030(11) 0.0507(15) N7 0.061(2) 0.0041(12) 0.050(2) 0.0268(13) 0.0004(12) 0.076(2) N8 0.086(2) -0.0155(15) 0.081(2) 0.0361(15) -0.001(2) 0.141(3) N9 0.0447(14) -0.0053(10) 0.0204(12) 0.0270(12) 0.0015(10) 0.0392(14) N10 0.0324(13) -0.0015(11) 0.0143(11) 0.0379(13) 0.0033(11) 0.0353(14) N11 0.080(2) 0.0073(14) 0.033(2) 0.0338(14) 0.0063(13) 0.058(2) C12 0.0264(14) 0.0005(11) 0.0116(11) 0.0276(13) 0.0015(11) 0.0255(14) O13 0.0358(11) -0.0009(8) 0.0190(9) 0.0263(10) -0.0098(9) 0.0524(12) C14 0.0250(13) 0.0032(10) 0.0145(11) 0.0212(12) 0.0000(11) 0.0297(14) C15 0.0266(14) 0.0052(11) 0.0096(12) 0.0282(13) -0.0007(11) 0.0212(14) C16 0.0259(13) 0.0047(10) 0.0179(12) 0.0239(12) 0.0010(11) 0.0316(14) C17 0.0209(13) 0.0016(10) 0.0139(12) 0.0260(13) -0.0010(11) 0.0323(15) C18 0.0220(13) 0.0042(11) 0.0092(11) 0.0298(13) 0.0021(11) 0.0237(14) C19 0.0282(14) 0.0013(11) 0.0180(12) 0.0285(14) 0.0037(11) 0.0308(15) O20 0.0345(10) -0.0042(8) 0.0196(8) 0.0421(10) 0.0010(8) 0.0285(10) C21 0.051(2) -0.008(2) 0.026(2) 0.045(2) 0.0009(14) 0.032(2) O22 0.0265(10) -0.0076(8) 0.0178(9) 0.0404(10) -0.0054(8) 0.0392(11) C23 0.046(2) -0.011(2) 0.017(2) 0.034(2) -0.003(2) 0.055(2) O24 0.0312(10) -0.0030(8) 0.0122(8) 0.0440(11) 0.0017(8) 0.0246(10) C25 0.040(2) -0.001(2) 0.0176(15) 0.044(2) -0.0004(14) 0.027(2)