#------------------------------------------------------------------------------ #$Date: 2016-03-04 16:31:24 +0200 (Fri, 04 Mar 2016) $ #$Revision: 177559 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100243.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_1100243 loop_ _publ_author_name 'Bach, Thorsten' 'Brummerhop, Harm' 'Harms, Klaus' _publ_section_title ; The Synthesis of (+)-Preussin and Related Pyrrolidinols by Diastereoselective Patern\`o-B\"uchi Reactions of Chiral 2-Substituted 2,3-Dihydropyrroles ; _journal_coden_ASTM CEUJED _journal_issue 20 _journal_name_full 'Chemistry - A European Journal' _journal_page_first 3838 _journal_page_last 3848 _journal_paper_doi 10.1002/1521-3765(20001016)6:20<3838::aid-chem3838>3.0.co;2-1 _journal_volume 6 _journal_year 2000 _chemical_formula_moiety 'C16 H23 N1 O3' _chemical_formula_sum 'C16 H23 N O3' _chemical_name_systematic ; (2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 96.045(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.3180(4) _cell_length_b 6.8360(2) _cell_length_c 17.3181(11) _cell_volume 1567.905 _diffrn_ambient_temperature 213 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.175 _exptl_crystal_description plate _exptl_crystal_preparation pentane _refine_ls_R_factor_gt 3.97 _refine_ls_wR_factor_gt 3.97 _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C16 H23 N1 O3' _cod_database_code 1100243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,-1/2+y,-1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.40611(8) 1.27419(16) 0.09108(6) C1 C 0.38072(11) 1.47911(19) 0.10366(8) H1 H 0.3387(11) 1.526(2) 0.0593(9) C2 C 0.48648(11) 1.5725(2) 0.11043(9) H2 H 0.5054(12) 1.592(2) 0.0564(10) O1 O 0.49444(9) 1.75300(15) 0.15046(7) H3 H 0.4549(17) 1.842(4) 0.1183(14) C3 C 0.55396(12) 1.4197(2) 0.15321(10) H4 H 0.6245(15) 1.435(3) 0.1416(11) H5 H 0.5525(13) 1.444(2) 0.2108(11) C4 C 0.50816(11) 1.2242(2) 0.12602(10) H6 H 0.5432(13) 1.159(3) 0.0863(10) H7 H 0.5044(14) 1.134(3) 0.1708(11) O2 O 0.37615(7) 0.97120(14) 0.04191(6) C5 C 0.35087(10) 1.14262(19) 0.04750(7) O3 O 0.26748(7) 1.22177(14) 0.01053(6) C6 C 0.19413(10) 1.1037(2) -0.03936(8) C7 C 0.11635(15) 1.2567(3) -0.06738(13) H8 H 0.0886(15) 1.315(3) -0.0229(13) H9 H 0.1515(17) 1.366(4) -0.0970(15) H10 H 0.0601(15) 1.199(3) -0.1012(11) C8 C 0.14888(14) 0.9475(3) 0.00792(11) H11 H 0.1236(16) 1.008(3) 0.0551(14) H12 H 0.2030(16) 0.847(3) 0.0258(12) H13 H 0.0940(15) 0.887(3) -0.0264(12) C9 C 0.24392(14) 1.0185(4) -0.1068(1) H14 H 0.1910(15) 0.972(3) -0.1460(11) H15 H 0.2887(19) 1.118(4) -0.1260(15) H16 H 0.2859(15) 0.903(3) -0.0876(12) C10 C 0.32874(13) 1.5087(3) 0.17791(10) H17 H 0.3799(14) 1.475(3) 0.2230(11) H18 H 0.3097(14) 1.649(3) 0.1807(12) C11 C 0.23566(11) 1.3863(2) 0.18248(8) C12 C 0.13990(13) 1.4575(3) 0.15759(10) H19 H 0.1334(14) 1.593(3) 0.1353(12) C13 C 0.05486(13) 1.3444(3) 0.16451(11) H20 H -0.0123(18) 1.392(3) 0.1455(14) C14 C 0.06355(14) 1.1607(3) 0.19579(10) H21 H 0.0039(15) 1.077(3) 0.2024(12) C15 C 0.15800(16) 1.0875(3) 0.21988(10) H22 H 0.1648(15) 0.964(3) 0.2412(12) C16 C 0.24316(13) 1.1987(3) 0.21318(9) H23 H 0.3115(14) 1.156(3) 0.2317(10) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68