#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003181.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_2003181 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 127 _journal_page_last 129 _publ_section_title ; Securinine, an Alkaloid from Fluggea virosa ; loop_ _publ_author_name 'Peter Luger' 'Manuela Weber' 'Nguyen Xuan Dung' 'Pham Thanh Ky' 'Phan Ke Long' _chemical_formula_moiety 'C13 H15 N1 O2' _chemical_formula_sum 'C13 H15 N1 O2' _chemical_formula_weight 217.27 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 16.492(4) _cell_length_b 9.483(3) _cell_length_c 7.025(2) _cell_angle_alpha 90.00(2) _cell_angle_beta 90.00(2) _cell_angle_gamma 90.00(2) _cell_volume 1098.7(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.313 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 86 _cell_measurement_theta_min 20 _cell_measurement_theta_max 40 _exptl_absorpt_coefficient_mu 0.724 _cell_measurement_temperature 293 _exptl_crystal_description plate _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_colour yellow _diffrn_measurement_device 'STOE four-circle MicroVAX-controlled' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1081 _reflns_number_total 1081 _reflns_number_observed 816 _reflns_observed_criterion F~o~>2\s(F~o~) _diffrn_reflns_theta_max 63.99 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 90 _diffrn_standards_decay_% 'statistical' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .036 _refine_ls_wR_factor_obs .026 _refine_ls_wR_factor_all .029 _refine_ls_goodness_of_fit_obs 1.717 _refine_ls_goodness_of_fit_all 1.604 _refine_ls_number_reflns 816 _refine_ls_number_parameters 206 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.722 _refine_diff_density_max .259 _refine_diff_density_min -.264 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 925(42) ##loop_ ## _atom_type_symbol ## _atom_type_description ## _atom_type_scat_source ## _atom_type_scat_dispersion_real ## _atom_type_scat_dispersion_imag ##C ? 'International Tables for X-ray Crystallography Vol. IV Tables 2.2B and ##H ? 'International Tables for X-ray Crystallography Vol IV Tables 2.2B and 2 ##O ? 'International Tables for X-ray Crystallography Vol IV Tables 2.2B and 2 ##N ? 'International Tables for X-ray Crystallography Vol IV Tables 2.2B and 2 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 ##; Xtal ADDREF SORTRF (Hall, Flack & Stewart, 1992) ## ##Xtal CRYLSQ (Hall, Flack & Stewart, 1992) ##; ##; Xtal BONDLA CIFIO (Hall, Flack & Stewart, 1992) ##; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 1.00000 .3985(2) .2371(3) .2235(4) .046(2) C2 1.00000 .3345(3) .1609(5) .1494(6) .049(3) O2 1.00000 .3017(2) .2008(4) .0058(4) .067(2) C3 1.00000 .3192(2) .0400(5) .2710(6) .044(3) H3 1.00000 .271(2) -.036(4) .260(5) .06(1) C4 1.00000 .3701(2) .0462(4) .4183(6) .039(2) C5 1.00000 .3813(2) -.0346(5) .5921(7) .049(3) H5 1.00000 .350(2) -.134(4) .609(7) .08(1) C6 1.00000 .4274(3) .0222(6) .7284(6) .051(3) H6 1.00000 .439(2) -.026(5) .847(6) .07(2) C7 1.00000 .4682(3) .1633(5) .7039(6) .048(3) H7 1.00000 .484(2) .202(4) .825(5) .04(1) N7 1.00000 .5418(2) .1597(4) .5867(5) .041(2) C8 1.00000 .6156(3) .0866(6) .6401(7) .051(3) H81 1.00000 .631(2) .124(4) .781(6) .07(1) H82 1.00000 .611(2) -.014(4) .624(5) .04(1) C9 1.00000 .6822(3) .1389(7) .5077(8) .060(3) H91 1.00000 .695(3) .243(4) .541(6) .09(2) H92 1.00000 .733(3) .087(5) .539(7) .09(2) C10 1.00000 .6582(3) .1219(7) .2989(7) .057(3) H101 1.00000 .704(2) .159(4) .217(6) .07(1) H102 1.00000 .656(3) .016(5) .264(6) .08(2) C11 1.00000 .5745(3) .1846(6) .2549(7) .049(3) H111 1.00000 .572(2) .281(4) .265(5) .03(1) H112 1.00000 .552(3) .150(4) .120(6) .08(1) C12 1.00000 .5148(2) .1231(4) .3948(6) .035(2) H12 1.00000 .517(2) .021(3) .374(4) .018(9) C13 1.00000 .4254(2) .1701(4) .3964(6) .037(2) C14 1.00000 .4162(3) .2583(5) .5768(7) .047(3) H141 1.00000 .352(2) .267(4) .617(6) .06(1) H142 1.00000 .439(2) .356(4) .569(5) .05(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 O1 .049(2) -.005(2) -.013(2) .047(2) .010(2) .041(1) C2 .043(3) .004(3) -.002(2) .059(3) -.007(3) .044(2) O2 .062(2) -.005(2) -.022(2) .090(3) .010(2) .050(2) C3 .034(2) -.002(2) -.004(2) .045(3) -.004(3) .052(3) C4 .037(2) .005(2) .003(2) .036(2) -.001(3) .043(2) C5 .035(2) .003(2) .011(3) .055(3) .017(3) .056(3) C6 .044(3) .013(3) .013(2) .070(4) .014(3) .040(3) C7 .047(3) .003(3) -.003(2) .063(3) -.005(3) .034(2) N7 .033(2) .002(2) -.005(2) .055(2) .003(2) .033(2) C8 .040(3) .003(3) -.006(2) .061(3) .010(3) .052(3) C9 .036(3) -.001(3) -.004(3) .076(4) .016(3) .069(3) C10 .039(3) -.003(3) .017(3) .075(4) .008(3) .059(3) C11 .049(3) -.011(3) .003(2) .054(3) .007(3) .043(3) C12 .037(2) -.000(2) .000(2) .033(3) -.001(2) .034(2) C13 .043(2) .003(2) -.005(2) .036(2) .002(2) .031(2) C14 .044(3) .004(3) -.005(2) .048(3) -.009(3) .049(2)