#------------------------------------------------------------------------------ #$Date: 2026-09-15 22:13:38 +0100 (Tue, 15 Sep 2026) $ #$Revision: 306886 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023567.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_2023567 loop_ _publ_author_name 'Salazar, Jacob K.' 'Kaduk, James A.' 'Dosen, Anja' 'Blanton, Thomas N.' _publ_section_title ; Structure of metaraminol hydrogen tartrate from synchrotron X-ray data and density functional theory calculations ; _journal_coeditor_code HB8243 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989026009497 _journal_volume 82 _journal_year 2026 _chemical_formula_iupac 'C9 H14 N O2 + , C4 H5 O6 -' _chemical_formula_moiety 'C9 H14 N O2 , C4 H5 O6' _chemical_formula_sum 'C13 H19 N O8' _chemical_formula_weight 317.29 _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method 'generated by MedeA 3.7.2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.18988 _cell_length_b 8.42062 _cell_length_c 24.69000 _cell_volume 1494.813 _cod_data_source_file hb8243.cif _cod_data_source_block I_VASP _cod_original_cell_volume 1494.81 _cod_original_sg_symbol_H-M P212121 _cod_original_formula_sum C13H19NO8 _cod_database_code 2023567 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O O1 0.19904 0.79641 0.90895 O O2 0.30367 0.55312 1.09380 N N3 0.43993 0.67441 0.82696 C C4 0.20728 0.62634 0.89994 C C5 0.40094 0.58234 0.87743 C C6 0.16477 0.53659 0.95149 C C7 0.56541 0.59839 0.91583 C C8 0.24506 0.58658 1.00022 C C9 0.04789 0.40382 0.95093 C C10 0.21364 0.50247 1.04809 C C11 0.01340 0.32210 0.99913 C C12 0.09585 0.36959 1.04753 H H13 0.10443 0.59411 0.86857 H H14 0.39033 0.45783 0.86419 H H15 0.55482 0.51329 0.94926 H H16 0.69532 0.57332 0.89398 H H17 0.57543 0.71824 0.93284 H H18 0.33191 0.69278 1.00118 H H19 -0.01707 0.36538 0.91312 H H20 0.45057 0.79766 0.83301 H H21 0.33607 0.65249 0.79796 H H22 0.06961 0.82381 0.91785 H H23 -0.07979 0.22003 0.99895 H H24 0.07184 0.30291 1.08469 H H25 0.23133 0.51970 1.12653 H H40 0.56803 0.63905 0.81033 O O26 0.52321 1.25511 0.80787 O O27 0.53712 0.99571 0.83047 O O28 -0.14693 1.09119 0.73653 O O30 0.16346 0.95661 0.81546 O O31 0.21301 1.10837 0.71535 C C32 0.23428 1.11268 0.81422 C C33 0.44886 1.11891 0.81698 C C34 0.15305 1.18926 0.76289 C C35 -0.05925 1.18289 0.76641 H H36 0.15446 1.00232 0.71438 H H37 0.18695 0.90728 0.85137 H H38 0.19793 1.31362 0.75953 H H39 0.18481 1.18368 0.84927 O O29 -0.13548 1.27646 0.80279 H H41 -0.29187 125805 0.80531 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O29 H41 O26 1_455 1.14 1.33 2.464 173 O30 H37 O1 . 0.99 1.70 2.686 169 O31 H36 O29 3_546 0.99 1.95 2.885 156 O31 H36 O28 . 0.99 2.36 2.644 96 N3 H40 O31 3_656 1.05 1.72 2.762 172 N3 H21 O28 3_546 1.05 1.69 2.718 166 N3 H20 O27 . 1.05 1.78 2.796 161 N3 H20 O30 . 1.05 2.50 3.111 116 O2 H25 O27 2_467 1.00 1.76 2.709 157 O1 H22 O2 2_467 0.98 2.19 3.113 155 C5 H14 O26 . 1.10 2.40 3.364 145 C12 H24 O26 . 1.09 2.72 3.758 154 C4 H13 O28 . 1.11 2.61 3.410 128 C9 H19 O29 . 1.09 2.95 4.033 171