#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003179.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_2003179 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 91 _journal_page_last 93 _publ_section_title ; (3aS,3bR,6R,7aR)-2-Benzyl-1,2,3a,3b,4,7a-hexahydro-6-phenyl-3,5-dioxa- 2,6a-diazacyclopenta[a]pentalen-7-one ; loop_ _publ_author_name 'Ang\`ele Chiaroni' 'Abdallah Deyine' 'Dominique Griffard-Brunet' 'Nicole Langlois' 'Claude Riche' _chemical_formula_moiety 'C20 H20 N2 O3' _chemical_formula_sum 'C20 H20 N2 O3' _chemical_formula_weight 336.39 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 _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 5.607(2) _cell_length_b 10.954(3) _cell_length_c 27.452(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1686.1(11) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.33 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 11.3 _cell_measurement_theta_max 24.6 _exptl_absorpt_coefficient_mu 0.69 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_colour colourless _diffrn_measurement_device 'Nonius CAD4 diffractometer' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _diffrn_reflns_number 1807 _reflns_number_total 1807 _reflns_number_observed 1678 _reflns_observed_criterion refl_observed_if_I_>_3.0_sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_theta_max 67.76 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 _diffrn_standards_number 3 _diffrn_standards_interval_time 166 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.037 _refine_ls_wR_factor_obs 0.052 _refine_ls_goodness_of_fit_obs 1.04 _refine_ls_number_reflns 1676 _refine_ls_number_parameters 306 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F) + 0.0023F^2^]' _refine_ls_shift/esd_max 0.06 _refine_diff_density_max 0.17 _refine_diff_density_min -0.17 _refine_ls_extinction_method '?' _refine_ls_extinction_coef '?' _atom_type_scat_source 'International_Tables_for_X-ray_Crystallography_(1974' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 -0.0821(5) 0.7085(2) 0.1921(1) 0.054(2) N2 -0.1867(4) 0.8283(2) 0.1820(1) 0.046(2) O3 -0.1092(3) 0.8494(1) 0.1324(1) 0.045(1) C3a 0.1328(4) 0.8051(2) 0.1277(1) 0.039(2) C3b 0.1581(4) 0.7377(2) 0.0793(1) 0.042(2) C4 0.3916(6) 0.7551(3) 0.0517(1) 0.060(2) O5 0.4444(4) 0.6401(2) 0.0309(1) 0.077(2) C6 0.3096(4) 0.5456(2) 0.0546(1) 0.050(2) N6a 0.1772(3) 0.6085(2) 0.0925(1) 0.043(1) C7 0.2241(4) 0.5920(2) 0.1411(1) 0.048(2) C7a 0.1642(4) 0.7094(2) 0.1674(1) 0.044(2) C12 -0.0813(5) 0.9227(2) 0.2136(1) 0.047(2) C13 -0.1510(4) 1.0499(2) 0.1990(1) 0.041(2) C14 0.0023(4) 1.1216(2) 0.1719(1) 0.050(2) C15 -0.0533(6) 1.2413(2) 0.1601(1) 0.059(2) C16 -0.2676(6) 1.2906(2) 0.1751(1) 0.064(3) C17 -0.4231(5) 1.2202(3) 0.2019(1) 0.067(3) C18 -0.3679(4) 1.1000(3) 0.2142(1) 0.055(2) O19 0.2974(5) 0.4984(2) 0.1592(1) 0.075(2) C20 0.1508(4) 0.4826(2) 0.0179(1) 0.039(1) C21 -0.0563(4) 0.4249(2) 0.0330(1) 0.046(2) C22 -0.2026(5) 0.3657(2) -0.0004(1) 0.058(2) C23 -0.1398(6) 0.3644(3) -0.0491(1) 0.065(2) C24 0.0664(6) 0.4204(3) -0.0644(1) 0.062(2) C25 0.2134(5) 0.4785(2) -0.0312(1) 0.052(2) H1x -0.176(8) 0.641(4) 0.176(1) 0.093(1) H1y -0.080(7) 0.689(3) 0.231(1) 0.073(1) H3a 0.239(5) 0.880(3) 0.130(1) 0.051(1) H3b 0.011(6) 0.748(3) 0.059(1) 0.059(1) H4x 0.371(8) 0.825(3) 0.025(1) 0.080(1) H4y 0.522(8) 0.773(4) 0.074(1) 0.090(1) H6 0.424(7) 0.485(3) 0.070(1) 0.068(1) H7a 0.298(6) 0.727(3) 0.190(1) 0.061(1) H12x 0.086(6) 0.923(3) 0.213(1) 0.054(1) H12y -0.129(6) 0.901(3) 0.247(1) 0.062(1) H14 0.169(6) 1.082(3) 0.163(1) 0.065(1) H15 0.056(9) 1.294(3) 0.141(1) 0.098(1) H16 -0.308(7) 1.377(4) 0.168(1) 0.078(1) H17 -0.582(9) 1.262(4) 0.211(1) 0.102(1) H18 -0.477(8) 1.056(3) 0.236(1) 0.090(1) H21 -0.107(6) 0.430(3) 0.069(1) 0.064(1) H22 -0.349(8) 0.331(4) 0.010(1) 0.089(1) H23 -0.245(9) 0.316(4) -0.075(1) 0.099(1) H24 0.126(8) 0.427(3) -0.099(1) 0.086(1) H25 0.357(6) 0.523(3) -0.041(1) 0.056(1) 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 C1 0.0691(15) 0.0017(12) 0.0144(12) 0.0421(10) 0.0051(9) 0.0519(11) N2 0.0505(10) 0.0006(9) 0.0043(8) 0.0445(9) -0.0027(7) 0.0437(8) O3 0.0538(8) 0.0120(7) -0.0088(6) 0.0473(7) -0.0026(5) 0.0343(6) C3a 0.0452(10) -0.0002(8) -0.0034(8) 0.0362(9) 0.0000(7) 0.0362(8) C3b 0.0476(11) -0.0009(9) -0.0001(8) 0.0416(10) 0.0000(7) 0.0358(8) C4 0.0662(16) -0.0137(13) 0.0169(13) 0.0594(13) -0.0072(11) 0.0549(12) O5 0.0672(12) -0.0261(11) 0.0436(11) 0.0676(11) -0.0297(10) 0.0976(13) C6 0.0441(11) -0.0003(10) 0.0059(9) 0.0521(11) -0.0107(10) 0.0537(11) N6a 0.0461(9) -0.0003(8) 0.0006(7) 0.0399(8) -0.0049(7) 0.0425(7) C7 0.0532(12) 0.0080(9) -0.0016(9) 0.0423(10) 0.0013(9) 0.0497(10) C7a 0.0527(12) 0.0069(10) -0.0056(9) 0.0422(10) 0.0030(8) 0.0372(9) C12 0.0579(13) 0.0039(11) -0.0033(9) 0.0487(12) -0.0015(8) 0.0355(9) C13 0.0447(10) 0.0036(9) -0.0047(8) 0.0451(10) -0.0089(7) 0.0329(8) C14 0.0524(12) 0.0041(10) 0.0018(9) 0.0499(12) -0.0045(9) 0.0469(11) C15 0.0727(16) -0.0017(13) -0.0009(12) 0.0483(12) -0.0011(10) 0.0555(12) C16 0.0760(18) 0.0145(13) -0.0152(14) 0.0455(12) -0.0093(10) 0.0705(14) C17 0.0548(14) 0.0202(13) -0.0077(14) 0.0653(15) -0.0249(13) 0.0822(16) C18 0.0481(12) 0.0009(11) 0.0037(10) 0.0591(13) -0.0139(10) 0.0568(11) O19 0.1061(16) 0.0281(11) 0.0011(11) 0.0494(9) 0.0073(8) 0.0680(10) C20 0.0403(9) 0.0064(8) 0.0027(8) 0.0338(8) -0.0010(7) 0.0427(8) C21 0.0481(11) 0.0018(10) 0.0058(9) 0.0468(10) -0.0018(8) 0.0444(9) C22 0.0480(12) -0.0023(11) -0.0039(11) 0.0568(13) -0.0063(11) 0.0698(14) C23 0.0712(16) 0.0093(14) -0.0171(13) 0.0640(14) -0.0122(11) 0.0585(12) C24 0.0790(17) 0.0141(14) 0.0001(11) 0.0666(14) -0.0049(9) 0.0394(10) C25 0.0599(14) 0.0052(11) 0.0129(10) 0.0465(11) 0.0019(8) 0.0482(10) _cod_database_code 2003179