#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000214.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_2000214 loop_ _publ_author_name 'Symersk\'y, J.' 'Hol\'y, A.' _publ_section_title ; Structure of 1-(S)-(3-hydroxy-2-phosphonylmethoxypropyl)cytosine; an antiviral agent ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2104 _journal_page_last 2107 _journal_paper_doi 10.1107/S0108270190013257 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C8 H14 N3 O6 P' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _audit_creation_method 'IUCr CIFGEN early test version' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.9260(10) _cell_length_b 9.084(2) _cell_length_c 18.602(3) _cell_volume 1170.4(4) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54178 _exptl_crystal_density_diffrn 1.58 _exptl_crystal_F_000 584 _cod_data_source_file ab0159.cif _cod_data_source_block ab0159a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2000214 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z P1 .44150(10) .2936000 .7180000 O2 .2807(2) .38640(10) .68710(10) O3 .3783(2) .15990(10) .75940(10) O4 .5765(2) .3872(2) .76790(10) C5 .5948(3) .2330(2) .64460(10) O6 .4705(2) .16090(10) .59490(10) C7 .5623(3) .0553(2) .54910(10) C8 .6931(3) .1247(2) .49310(10) O9 .5793(2) .1945(2) .43870(10) C10 .3983(3) -.0302(2) .51420(10) N11 .2924(2) -.1202(2) .56690(10) C12 .3706(3) -.2553(2) .58430(10) O13 .5223(2) -.3006(2) .56010(10) N14 .2586(2) -.3388(2) .63090(10) C15 .0882(3) -.2970(2) .65960(10) N16 -.0005(3) -.3888(2) .70300(10) C17 .0160(3) -.1558(2) .64050(10) C18 .1212(3) -.0734(2) .59460(10) H41 .590(5) .482(4) .756(2) H51 .662(4) .315(3) .6260(10) H52 .707(4) .172(3) .6640(10) H71 .638(4) -.009(2) .5810(10) H81 .770(4) .045(3) .4740(10) H82 .782(3) .193(2) .5170(10) H91 .641(5) .184(3) .402(2) H101 .311(4) .041(3) .4930(10) H102 .450(4) -.096(3) .4750(10) H141 .306(4) -.442(3) .6470(10) H161 -.106(5) -.365(3) .7200(10) H162 .058(3) -.482(3) .7100(10) H171 -.097(4) -.119(3) .6590(10) H181 .082(4) .023(3) .5790(10) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053230