#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100968.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_2100968 loop_ _publ_author_name 'Oleksyn, B. J.' 'Serda, P.' _publ_section_title ; Salt-bridge formation by Cinchona alkaloids: quininium salicylate monohydrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 530 _journal_page_last 534 _journal_paper_doi 10.1107/S0108768192011832 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C20 H25 N2 O2 1+,C7 H5 O3 1-,H2 O' _chemical_formula_sum 'C27 H32 N2 O6' _chemical_formula_weight 480.56 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.957(2) _cell_length_b 17.1080(10) _cell_length_c 20.477(6) _cell_volume 2437.2(10) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.7194 _exptl_crystal_density_diffrn 1.31 _exptl_crystal_density_meas 1.300(10) _exptl_crystal_F_000 1024 _cod_data_source_file ka0021.cif _cod_data_source_block ka0021a _cod_depositor_comments ; Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-30 ; _cod_original_cell_volume 2437.0(10) _cod_database_code 2100968 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 N .3654(3) .54250(10) .41490(10) .0359(5) C2 C .1878(3) .53070(10) .37460(10) .0423(6) C3 C .2449(4) .49600(10) .30780(10) .0428(6) C4 C .4548(3) .46800(10) .31290(10) .0409(6) C5 C .5824(4) .53980(10) .31930(10) .0473(7) C6 C .5085(4) .58970(10) .37600(10) .0429(6) C7 C .4837(4) .41600(10) .37280(10) .0415(6) C8 C .4377(3) .46270(10) .43530(10) .0342(5) C9 C .6036(3) .46890(10) .48500(10) .0372(6) C10 C .1079(4) .4332(2) .28660(10) .0581(9) C11 C -.0054(5) .4372(3) .2359(2) .0812(12) O12 O .7795(2) .48510(10) .45310(10) .0478(5) N13 N .6598(3) .24500(10) .58480(10) .0503(6) C14 C .7905(4) .27220(10) .54450(10) .0503(7) C15 C .7759(4) .34450(10) .51170(10) .0448(7) C16 C .6214(3) .39210(10) .52240(10) .0364(5) C17 C .4805(3) .36730(10) .56820(10) .0362(6) C18 C .3172(3) .41250(10) .58630(10) .0405(6) C19 C .1825(3) .38210(10) .62770(10) .0465(7) C20 C .2029(4) .3059(2) .65330(10) .0575(8) C21 C .3589(4) .2626(2) .63850(10) .0545(7) C22 C .5043(4) .29190(10) .59640(10) .0431(6) O23 O .0213(3) .41950(10) .64890(10) .0604(6) C24 C -.0119(5) .4963(2) .6255(2) .0656(10) C25 C .3381(3) .70910(10) .61360(10) .0414(6) C26 C .4719(4) .75380(10) .64800(10) .0499(7) C27 C .4244(5) .7854(2) .70830(10) .0584(9) C28 C .2446(5) .7737(2) .73410(10) .0575(9) C29 C .1082(4) .7318(2) .70040(10) .0525(8) C30 C .1552(4) .69980(10) .64030(10) .0442(7) C31 C .3895(4) .67090(10) .55030(10) .0519(8) O32 O .6519(3) .76640(10) .62480(10) .0777(8) O33 O .5514(3) .6866(2) .52610(10) .0921(10) O34 O .2734(2) .62490(10) .52420(10) .0550(5) OW O .8966(4) .62280(10) .4893(2) .0860(9) H1W H .998(8) .642(3) .502(3) ? H2W H .793(7) .648(3) .505(2) ? H1 H .328(4) .569(2) .4550(10) ? H2A H .097(4) .4950(10) .4010(10) ? H2B H .129(4) .5840(10) .3720(10) ? H3 H .243(3) .5390(10) .2740(10) ? H4 H .489(4) .436(2) .2730(10) ? H5A H .581(5) .575(2) .2780(10) ? H5B H .718(5) .525(2) .3290(10) ? H6A H .428(4) .637(2) .3600(10) ? H6B H .612(4) .6060(10) .4090(10) ? H7A H .395(4) .3670(10) .3690(10) ? H7B H .622(4) .4020(10) .3760(10) ? H8 H .322(3) .4410(10) .4600(10) ? H9 H .572(3) .5120(10) .5140(10) ? H10 H .099(5) .385(2) .315(2) ? H11A H -.088(6) .386(2) .223(2) ? H11B H -.012(6) .483(2) .210(2) ? H12 H .815(5) .530(2) .468(2) ? H14 H .897(4) .238(2) .5380(10) ? H15 H .878(4) .3580(10) .4810(10) ? H18 H .301(3) .4650(10) .5700(10) ? H20 H .102(5) .287(2) .6820(10) ? H21 H .379(4) .211(2) .6550(10) ? H24A H -.020(4) .500(2) .5760(10) ? H24B H .098(6) .535(2) .644(2) ? H24C H -.152(6) .514(2) .650(2) ? H27 H .521(5) .814(2) .735(2) ? H28 H .209(4) .794(2) .7780(10) ? H29 H -.022(5) .719(2) .7180(10) ? H30 H .052(4) .675(2) .6140(10) ? H32 H .645(5) .741(2) .577(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C6 N1 C8 114.2(2) C2 N1 C8 107.7(2) C2 N1 C6 109.0(2) N1 C2 C3 109.1(2) C2 C3 C10 111.6(2) C2 C3 C4 107.7(2) C4 C3 C10 113.5(2) C3 C4 C7 111.1(2) C3 C4 C5 107.9(2) C5 C4 C7 108.8(2) C4 C5 C6 108.7(2) N1 C6 C5 108.8(2) C4 C7 C8 109.7(2) N1 C8 C7 107.9(2) C7 C8 C9 115.3(2) N1 C8 C9 111.7(2) C8 C9 C16 109.5(2) C8 C9 O12 110.9(2) O12 C9 C16 109.3(2) C3 C10 C11 125.2(3) C14 N13 C22 116.6(2) N13 C14 C15 124.1(2) C14 C15 C16 120.2(2) C9 C16 C15 119.8(2) C15 C16 C17 118.1(2) C9 C16 C17 122.2(2) C16 C17 C22 117.3(2) C16 C17 C18 124.1(2) C18 C17 C22 118.7(2) C17 C18 C19 120.1(2) C18 C19 O23 125.6(2) C18 C19 C20 120.9(2) C20 C19 O23 113.5(2) C19 C20 C21 120.4(2) C20 C21 C22 121.1(2) C17 C22 C21 118.9(2) N13 C22 C21 117.5(2) N13 C22 C17 123.6(2) C19 O23 C24 117.5(2) C30 C25 C31 120.6(2) C26 C25 C31 121.2(2) C26 C25 C30 118.3(2) C25 C26 O32 121.8(2) C25 C26 C27 120.2(2) C27 C26 O32 118.0(2) C26 C27 C28 120.2(3) C27 C28 C29 120.7(2) C28 C29 C30 119.3(3) C25 C30 C29 121.2(2) C25 C31 O34 119.5(2) C25 C31 O33 117.5(2) O33 C31 O34 123.0(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C2 1.500(3) N1 C6 1.511(3) N1 C8 1.514(3) C2 C3 1.543(3) C3 C4 1.541(3) C3 C10 1.500(3) C4 C5 1.521(3) C4 C7 1.529(3) C5 C6 1.530(3) C7 C8 1.543(3) C8 C9 1.542(3) C9 O12 1.414(3) C9 C16 1.526(3) C10 C11 1.307(5) N13 C14 1.314(3) N13 C22 1.369(3) C14 C15 1.410(3) C15 C16 1.367(3) C16 C17 1.422(3) C17 C18 1.423(3) C17 C22 1.424(3) C18 C19 1.367(3) C19 C20 1.411(4) C19 O23 1.363(3) C20 C21 1.348(4) C21 C22 1.419(4) O23 C24 1.418(4) C25 C26 1.395(3) C25 C30 1.394(3) C25 C31 1.494(3) C26 C27 1.389(4) C26 O32 1.356(3) C27 C28 1.373(4) C28 C29 1.376(4) C29 C30 1.387(3) C31 O33 1.259(3) C31 O34 1.248(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063167