#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003293.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_2003293 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 529 _journal_page_last 530 _publ_section_title ; (2RS)-4,4-Dimethyl-2-[(1SR)-1-phenylethyl]-1-pyrrolidinol ; _chemical_formula_moiety 'C14 H21 N O' _chemical_formula_sum 'C14 H21 N O' _chemical_formula_weight 219.3 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,1/2-z -x,-y,-z +x,1/2-y,1/2+z _cell_length_a 10.579(2) _cell_length_b 11.618(2) _cell_length_c 11.886(3) _cell_angle_alpha 90.00000 _cell_angle_beta 110.293(8) _cell_angle_gamma 90.00000 _cell_volume 1370.2(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.063 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7093 _cell_measurement_reflns_used 30 _cell_measurement_theta_min 10 _cell_measurement_theta_max 12.5 _exptl_absorpt_coefficient_mu 0.062 _cell_measurement_temperature 298 _exptl_crystal_description prism _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_colour colourless _chemical_compound_source ; from diethyl ether/pentane (1:1) solution ; _diffrn_measurement_device 'Stoe Stadi-4' _diffrn_measurement_method \w-2\q _exptl_absorpt_correction_type none _diffrn_reflns_number 2209 _reflns_number_total 1931 _reflns_number_observed 993 _reflns_observed_criterion refl_observed_if_F_>_4.0_sigma(F) _diffrn_reflns_av_R_equivalents .053 _diffrn_reflns_theta_max 22.99 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 2 _diffrn_standards_interval_time 45 _diffrn_standards_decay_% 10 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .071 _refine_ls_wR_factor_obs .044 _refine_ls_wR_factor_all .047 _refine_ls_goodness_of_fit_obs 2.89 _refine_ls_goodness_of_fit_all 2.107 _refine_ls_number_reflns 991 _refine_ls_number_parameters 182 _refine_ls_hydrogen_treatment 'refxyz for all non-methyl H atoms' _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.0065 _refine_diff_density_max .335 _refine_diff_density_min -.481 _refine_ls_extinction_method Zachariasen _refine_ls_extinction_coef 1392(388) loop_ _atom_type_symbol _atom_type_description C ? H ? O ? N ? _atom_type_scat_source 'IntTabIV Tables 2.2B, 2.3.1' loop_ _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag .002 .002 0 0 .008 .006 .004 .003 _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack 0 ##; Xtal LATCON (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 O ? -.0569(4) .0864(3) .5749(3) .076(2) N ? .0070(4) .1344(3) .4962(4) .060(2) C1 ? .1298(6) .1929(6) .5679(5) .080(4) C2 ? .1563(5) .2822(5) .4873(5) .073(3) C3 ? .0179(6) .2985(5) .3905(5) .076(4) C4 ? -.0795(5) .2283(4) .4277(5) .056(3) C5 ? -.2057(5) .1831(4) .3313(5) .062(3) C6 ? -.3047(5) .2805(4) .2859(5) .067(4) C7 ? -.3036(5) .3506(5) .1937(5) .076(4) C8 ? -.3932(8) .4395(7) .1574(6) .105(5) C9 ? -.4842(7) .4596(7) .2115(9) .120(6) C10 ? -.4871(7) .3941(8) .3001(9) .119(7) C11 ? -.3974(7) .3030(6) .3392(6) .089(4) C12 ? .2532(6) .2356(7) .4327(6) .145(6) C13 ? .2085(8) .3890(6) .5515(7) .179(6) C14 ? -.1805(5) .1168(5) .2315(5) .090(4) H01 ? -.048(4) .016(4) .568(4) .06000 H011 ? .205(4) .137(3) .607(3) .06000 H012 ? .113(4) .224(4) .628(4) .06000 H31 ? .021(4) .273(4) .315(3) .06000 H32 ? -.007(4) .380(3) .373(4) .06000 H4 ? -.106(4) .271(3) .482(3) .06000 H5 ? -.243(4) .133(3) .378(3) .06000 H7 ? -.241(4) .331(3) .148(3) .06000 H8 ? -.386(4) .481(4) .086(4) .06000 H9 ? -.526(4) .521(4) .184(4) .06000 H10 ? -.535(4) .406(4) .355(4) .06000 H11 ? -.396(4) .259(4) .400(4) .06000 H121 0.5 .26869 .29936 .37069 .06000 H122 0.5 .34922 .21747 .50278 .06000 H123 0.5 .21230 .15714 .38358 .06000 H121a 0.5 .34089 .29237 .45450 .06000 H122a 0.5 .28532 .14990 .46704 .06000 H123a 0.5 .20395 .23215 .33523 .06000 H131 0.5 .30680 .36974 .62301 .06000 H132 0.5 .22627 .45163 .49092 .06000 H133 0.5 .13986 .42191 .59236 .06000 H131a 0.5 .30870 .40662 .54509 .06000 H132a 0.5 .14230 .45958 .51491 .06000 H133a 0.5 .22242 .37682 .64662 .06000 H141 ? -.12896 .17255 .18859 .06000 H142 ? -.11605 .04310 .27193 .06000 H143 ? -.27109 .08308 .16267 .06000 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 O .106(3) .015(2) .056(2) .067(3) .017(2) .075(3) N .066(3) .006(3) .030(2) .064(3) .016(2) .056(3) C1 .075(5) .013(4) .015(4) .097(5) .012(4) .061(4) C2 .060(3) -.009(3) .015(3) .083(4) .009(4) .069(4) C3 .070(4) -.005(4) .018(4) .073(4) .021(4) .080(5) C4 .065(3) .005(3) .023(3) .052(4) .004(3) .054(4) C5 .064(4) -.001(3) .021(3) .058(4) .007(3) .063(4) C6 .057(4) -.010(3) .024(3) .069(4) -.004(4) .075(4) C7 .066(4) .005(4) .016(3) .084(5) .024(4) .072(5) C8 .073(5) -.020(5) -.007(5) .110(7) .034(5) .102(6) C9 .060(5) .003(4) -.009(6) .078(6) .018(6) .18(1) C10 .079(6) .003(5) .061(6) .115(7) .004(6) .18(1) C11 .076(4) -.009(4) .032(5) .078(6) .015(4) .111(6) C12 .085(4) .042(6) .044(4) .236(9) .081(6) .121(6) C13 .225(9) -.072(6) -.041(6) .125(7) .019(5) .110(6) C14 .101(4) .010(3) .011(3) .076(4) -.012(3) .077(4) _cod_database_code 2003293