#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000599.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000599 loop_ _publ_author_name 'Marsh, R. E.' 'Schaefer, W. P.' 'Kukkola, P. J.' 'Myers, A. G.' _publ_section_title ; A chiral N-crontonyloxazolidinone Diels-Alder adduct ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1622 _journal_page_last 1624 _journal_paper_doi 10.1107/S0108270192000738 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C19 H23 N1 O4' _chemical_formula_sum 'C19 H23 N O4' _chemical_formula_weight 329.4 _chemical_name_systematic ; (4S)-4-Benzyl-3-[(4S,5S)-(1-methoxy-5-methylcyclohexen-4-yl)carbonyl]-2-oxazolidinone ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 111.86(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.453(3) _cell_length_b 7.163(4) _cell_length_c 11.929(2) _cell_volume 908.3(6) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.079 _exptl_crystal_density_diffrn 1.20 _exptl_crystal_F_000 352 _cod_data_source_file hh0568.cif _cod_data_source_block hh0568a _cod_depositor_comments ; Marking attached hydrogen atoms. Antanas Vaitkus, 2018-02-09 ; _cod_original_cell_volume 908.3(5) _cod_original_sg_symbol_H-M 'P 21' _cod_original_formula_sum 'C19 H23 N1 O4' _cod_database_code 2000599 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_attached_hydrogens N -.3760(3) -.1334 -.0734(3) .0523(10) 0 C1 -.4454(5) -.1555(9) -.0007(5) .0625(14) 0 O1 -.5678(3) -.1602(6) -.0722(3) .0883(11) 0 O2 -.4084(3) -.1709(7) .1069(3) .0773(9) 0 C2 -.5827(4) -.1163(9) -.1945(5) .0887(17) 2 C3 -.4567(4) -.1588(8) -.2012(3) .0558(13) 1 C4 -.2475(4) -.0949(8) -.0372(4) .0583(14) 0 O3 -.1996(3) -.1091(7) -.1115(3) .0848(10) 0 C5 -.1779(4) -.0256(8) .0896(4) .0523(12) 1 C6 -.0915(4) .1375(8) .0924(4) .0587(12) 1 C7 -.0345(4) .2090(8) .2222(4) .0687(15) 2 C8 .0079(4) .0564(10) .3133(4) .0685(16) 0 C9 -.0197(4) -.1197(8) .2912(4) .0716(15) 1 C10 -.1024(4) -.1860(8) .1676(4) .0703(14) 2 C11 -.1574(4) .2950(8) .0067(4) .0768(14) 3 O4 .0776(3) .1315(7) .4243(3) .0932(12) 0 C12 .1325(5) .0058(10) .5226(5) .116(2) 3 C13 -.4487(4) -.3539(8) -.2490(4) .0585(13) 2 C14 -.5445(4) -.3772(8) -.3763(4) .0517(13) 0 C15 -.6518(5) -.4790(8) -.3972(4) .0673(15) 1 C16 -.7426(4) -.4940(9) -.5133(6) .0792(16) 1 C17 -.7251(5) -.4077(10) -.6080(5) .0817(18) 1 C18 -.6187(6) -.3058(8) -.5874(5) .0777(18) 1 C19 -.5278(5) -.2918(8) -.4719(5) .0696(16) 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N C1 1.386(7) N C3 1.470(6) N C4 1.398(6) C1 O1 1.343(7) C1 O2 1.197(7) O1 C2 1.440(7) C2 C3 1.506(7) C3 C13 1.525(7) C4 O3 1.209(6) C4 C5 1.507(7) C5 C6 1.524(7) C5 C10 1.528(7) C6 C7 1.528(7) C6 C11 1.521(7) C7 C8 1.490(8) C8 C9 1.303(8) C8 O4 1.376(7) C9 C10 1.502(7) O4 C12 1.425(7) C13 C14 1.515(7) C14 C15 1.370(7) C14 C19 1.369(7) C15 C16 1.392(8) C16 C17 1.367(9) C17 C18 1.363(9) C18 C19 1.388(8) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 126832