#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/61/1516168.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_1516168 loop_ _publ_author_name 'Amit, A.' 'Mester, L.' 'Klewe, B.' 'Furberg, S.' _publ_section_title ; The Crystal Structure of Serotonin Hydrogen Oxalate ; _journal_name_full 'Acta Chemica Scandinavica A' _journal_page_first 267 _journal_page_last 270 _journal_paper_doi 10.3891/acta.chem.scand.32a-0267 _journal_year 1978 _chemical_formula_sum 'C12 H14 N2 O5' _chemical_formula_weight 266.25 _chemical_name_common 'Serotonin oxalate' _chemical_name_systematic ; 5-hydroxy-3-indolethylammonium hydrogen oxalate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 96.57(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.385(5) _cell_length_b 5.620(2) _cell_length_c 12.034(4) _cell_volume 1235.2(7) _computing_structure_solution MULTAN _diffrn_ambient_temperature 295(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_number 3025 _refine_ls_number_reflns 1767 _cod_data_source_file serotonin.cif _cod_data_source_block serotonin _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_ambient_temperature' value 'room temperature' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius Adding missed hydrogens H12 and H13. ; _cod_error_flag warnings _cod_error_source upstream _cod_error_description ; Crystal data of this structure was keyed in from a scanned copy of the original publication: Amit, A.; Mester, L.; Klewe, B. & Furberg, S. The Crystal Structure of Serotonin Hydrogen Oxalate Acta Chemica Scandinavica, 1978, 32a, 267-270 DOI: 10.3891/acta.chem.scand.32a-0267 Some atom coordinates and/or anisotropic factors may be incorrect as the digits in the scanned copy could not be read clearly. Andrius Merkys 2014-05-21 ; _cod_database_code 1516168 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,-z+1/2 -x,-y,-z x-1/2,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type O1 0.7806(2) 0.7064(5) 0.4407(2) ? Uani O2 0.8325(2) 0.5524(5) 0.2984(2) ? Uani O3 0.8201(2) 1.1420(5) 0.3765(2) ? Uani O4 0.8588(2) 0.9867(5) 0.2257(2) ? Uani O5 0.5531(2) -0.1828(6) 0.3600(2) ? Uani N1 0.3596(2) 0.4243(7) 0.1266(3) ? Uani N12 0.3203(3) 0.8662(9) 0.5545(3) ? Uani C2 0.3413(3) 0.5620(9) 0.2129(4) ? Uani C3 0.3774(2) 0.4823(7) 0.3114(3) ? Uani C4 0.4695(3) 0.1376(8) 0.3479(4) ? Uani C5 0.5044(2) -0.0411(8) 0.2953(3) ? Uani C6 0.4924(3) -0.0736(9) 0.1794(4) ? Uani C7 0.4424(3) 0.0720(9) 0.1149(3) ? Uani C8 0.4082(2) 0.2524(8) 0.1679(3) ? Uani C9 0.4210(2) 0.2838(8) 0.2645(3) ? Uani C10 0.3784(3) 0.5810(10) 0.4275(4) ? Uani C11 0.3213(3) 0.7635(11) 0.4385(4) ? Uani C13 0.8320(2) 0.9746(7) 0.3154(3) ? Uani C14 0.8124(2) 0.7256(7) 0.3582(3) ? Uani H1 0.341(3) 0.436(9) 0.052(4) 5.6(12) Biso H2 0.304(2) 0.691(7) 0.202(3) 3.1(9) Biso H4 0.478(3) 0.160(8) 0.423(4) 5.1(12) Biso H5 0.583(3) -0.305(9) 0.322(4) 7.1(14) Biso H6 0.514(2) -0.189(7) 0.148(3) 2.7(9) Biso H7 0.429(2) 0.044(8) 0.031(3) 4.1(10) Biso H10 0.420(3) 0.678(10) 0.450(4) 7.0(17) Biso H11 0.377(2) 0.457(7) 0.485(3) 2.6(9) Biso H12 0.321(3) 0.887(10) 0.390(4) 6.5(16) Biso H13 0.275(4) 0.676(12) 0.427(5) 11.5(24) Biso H14 0.371(3) 0.957(11) 0.574(5) 8.0(19) Biso H15 0.324(3) 0.708(11) 0.604(5) 9.1(18) Biso H16 0.284(3) 0.960(11) 0.564(4) 8.1(16) Biso H17 0.818(4) 0.380(15) 0.328(6) 15.1(26) Biso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0810(24) 0.0319(17) 0.0426(17) -0.0057(17) 0.0270(17) 0.0015(15) O2 0.0589(21) 0.0192(15) 0.0428(17) 0.0012(15) 0.0167(15) 0.0014(14) O3 0.0675(22) 0.0210(15) 0.0365(16) -0.0006(16) 0.0075(15) -0.0000(14) O4 0.0648(21) 0.0312(10) 0.0387(16) -0.0065(16) 0.0215(15) 0.0016(14) O5 0.0611(22) 0.0475(21) 0.0379(17) 0.0180(18) 0.0120(16) -0.0051(16) N1 0.0473(24) 0.0681(29) 0.0249(19) 0.0076(23) -0.0059(18) 0.0022(22) N12 0.0574(30) 0.0497(27) 0.0409(23) 0.0116(26) 0.0139(22) -0.0039(22) C2 0.0401(27) 0.0492(30) 0.0411(25) 0.0067(26) 0.0002(21) 0.0008(24) C3 0.0369(24) 0.0364(25) 0.0318(21) 0.0048(21) 0.0025(19) -0.0005(20) C4 0.0518(29) 0.0426(27) 0.0249(22) -0.0005(24) 0.0099(21) -0.0045(21) C5 0.0447(26) 0.0368(26) 0.0334(22) -0.0004(24) 0.0092(26) 0.0018(21) C6 0.0545(32) 0.0544(33) 0.0346(25) 0.0092(29) 0.0110(23) -0.0144(25) C7 0.0436(27) 0.0683(35) 0.0255(22) -0.0033(27) 0.0034(21) -0.0101(25) C8 0.0343(24) 0.0529(29) 0.0268(21) -0.0034(25) 0.0023(19) -0.0027(22) C9 0.0369(25) 0.0425(27) 0.0269(20) 0.0018(22) 0.0070(19) -0.0004(20) C10 0.0628(36) 0.0399(30) 0.0317(24) 0.0185(29) 0.0043(24) -0.0002(24) C11 0.0657(37) 0.0536(35) 0.0358(27) 0.0097(33) 0.0088(25) -0.0035(27) C13 0.0437(27) 0.0232(23) 0.0365(22) -0.0018(21) 0.0007(26) 0.0031(19) C14 0.0416(25) 0.0246(23) 0.0293(21) -0.0019(21) 0.0028(19) 0.0040(19) H1 ? ? ? ? ? ? H2 ? ? ? ? ? ? H4 ? ? ? ? ? ? H5 ? ? ? ? ? ? H6 ? ? ? ? ? ? H7 ? ? ? ? ? ? H10 ? ? ? ? ? ? H11 ? ? ? ? ? ? H12 ? ? ? ? ? ? H13 ? ? ? ? ? ? H14 ? ? ? ? ? ? H15 ? ? ? ? ? ? H16 ? ? ? ? ? ? H17 ? ? ? ? ? ?