#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100886.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_2100886 loop_ _publ_author_name 'Ciunik, Z.' 'Jarosz, S.' _publ_section_title ; Structure of precursors of higher-carbon sugars ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 101 _journal_page_last 107 _journal_paper_doi 10.1107/S0108768192005391 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C28 H36 O10' _chemical_formula_sum 'C28 H36 O10' _chemical_formula_weight 532.59 _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 114.530(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.233(2) _cell_length_b 9.2710(10) _cell_length_c 11.804(2) _cell_volume 1417.0(4) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.797 _exptl_crystal_density_diffrn 1.2480(10) _exptl_crystal_F_000 568 _cod_data_source_file he1000.cif _cod_data_source_block he1000a _cod_database_code 2100886 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 O(1) .4756(2) .5659(5) .2687(3) .0700(10) O(2) .5398(2) .4244(5) .4381(3) .0630(10) O(3) .7718(2) .3468(5) .3983(4) .0780(10) O(4) .8530(3) .5453(5) .5042(4) .0780(10) O(5) .6443(2) .6267 .3059(3) .0590(10) O(6) .7755(3) .8688(5) .5479(4) .0810(10) O(1') .9294(5) .9965(6) .0510(7) .090(2) O(2') .8654(3) 1.2181(5) .0520(4) .1850(10) O(3') .6514(2) 1.0760(5) .1091(4) .0730(10) O(4') .8413(2) .9205(5) .1658(3) .0630(10) C(1) .5705(3) .5158(6) .2733(4) .0580(10) C(2) .6002(3) .3940(6) .3721(4) .0570(10) C(3) .7121(4) .3935(6) .4622(5) .0680(10) C(4) .7567(4) .5440(6) .5124(4) .0620(10) C(5) .6876(3) .6631(6) .4352(4) .0550(10) C(6) .7502(4) .8026(6) .4506(4) .0580(10) C(7) .7780(3) .8477(6) .3496(4) .0570(10) C(12) .4457(4) .4862(6) .3497(5) .0650(10) C(13) .3689(4) .3702(7) .2803(5) .0700(10) C(14) .4052(5) .5871(8) .4201(7) .097(2) C(34) .8730(4) .4075(7) .4646(7) .086(2) C(35) .9335(5) .3158(10) .5784(10) .146(3) C(36) .9211(6) .4261(11) .3757(11) .134(3) C(1') .8304(5) .9737(7) .0501(6) .0780(10) C(2') .7807(4) 1.1220(7) .0316(5) .0710(10) C(3') .7505(4) 1.1349(6) .1395(5) .0640(10) C(4') .8289(3) 1.0379(6) .2374(4) .0580(10) C(5') .7980(3) .9847(6) .3358(4) .0600(10) C(12') .9427(5) 1.1460(8) .0340(7) .092(2) C(13') 1.0482(5) 1.1981(15) .1317(9) .125(3) C(14') .9336(8) 1.1701(11) -.0960(9) .127(3) C(31') .5675(4) 1.1728(7) .0570(5) .0700(10) C(32') .4751(4) 1.1094(6) .0690(4) .0650(10) C(33') .4841(4) 1.0101(8) .1602(7) .089(2) C(34') .3965(6) .9573(10) .1694(9) .117(3) C(35') .2982(5) .9999(9) .0830(10) .112(3) C(36') .2913(5) 1.1027(11) -.0049(7) .104(2) C(37') .3756(4) 1.1566(9) -.0118(5) .085(2) H(1) .5660 .4778 .1848 ? H(2) .5875 .2899 .3271 ? H(3) .7159 .3257 .5384 ? H(4) .7635 .5625 .6058 ? H(5) .6271 .6777 .4668 ? H(7) .7822 .7680 .2851 ? H(131) .3396 .3115 .3289 ? H(132) .4020 .3057 .2394 ? H(133) .3134 .4293 .2162 ? H(141) .3306 .6076 .3702 ? H(142) .4413 .6754 .4682 ? H(143) .4134 .5043 .4789 ? H(351) .9829 .3605 .6581 ? H(352) .9724 .2548 .5408 ? H(353) .8814 .2556 .5947 ? H(361) .9955 .4526 .4222 ? H(362) .8823 .5063 .3193 ? H(363) .9148 .3356 .3265 ? H(1') .7853 .8980 -.0213 ? H(2') .7163 1.1418 -.0566 ? H(3') .7491 1.2455 .1675 ? H(4') .8987 1.0974 .2903 ? H(5') .7916 1.0626 .4004 ? H(135) 1.1207 1.1570 .1494 ? H(136) 1.0177 1.1527 .1886 ? H(137) 1.0551 1.3054 .1452 ? H(145) .9869 1.1219 -.1173 ? H(146) .9357 1.2769 -.1065 ? H(147) .8634 1.1318 -.1494 ? H(31') .5874 1.2745 .1059 ? H(32') .5502 1.1900 -.0402 ? H(33') .5596 .9733 .2242 ? H(34') .4037 .8835 .2435 ? H(35') .2294 .9533 .0853 ? H(36') .2161 1.1399 -.0693 ? H(37') .3675 1.2383 -.0805 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(3) O(3) C(34) 106.1(4) C(4) O(4) C(34) 110.2(5) C(1) O(5) C(5) 114.0(3) C(1') O(1') C(12') 109.5(6) C(2') O(2') C(12') 110.0(5) C(3') O(3') C(31') 116.0(4) C(1') O(4') C(4') 108.5(4) O(1) C(1) O(5) 111.4(4) O(1) C(1) C(2) 103.1(4) O(5) C(1) C(2) 112.8(4) O(2) C(2) C(1) 103.4(4) O(2) C(2) C(3) 108.7(4) C(1) C(2) C(3) 114.3(4) O(3) C(3) C(2) 108.5(4) O(3) C(3) C(4) 103.8(4) C(2) C(3) C(4) 114.5(5) O(4) C(4) C(3) 103.7(4) O(4) C(4) C(5) 111.1(4) C(3) C(4) C(5) 111.6(4) O(5) C(5) C(4) 110.9(4) O(5) C(5) C(6) 107.3(4) C(4) C(5) C(6) 110.1(4) O(6) C(6) C(5) 117.7(5) O(6) C(6) C(7) 123.4(5) C(5) C(6) C(7) 118.9(4) C(1) O(1) C(12) 110.9(4) C(2) O(2) C(12) 106.2(4) C(6) C(7) C(5') 121.2(5) O(1) C(12) O(2) 104.5(4) O(1) C(12) C(13) 111.1(5) O(1) C(12) C(14) 109.9(5) O(2) C(12) C(13) 111.0(5) O(2) C(12) C(14) 107.5(5) C(13) C(12) C(14) 112.5(5) O(3) C(34) O(4) 103.7(5) O(3) C(34) C(35) 109.5(6) O(3) C(34) C(36) 108.2(6) O(4) C(34) C(35) 109.1(6) O(4) C(34) C(36) 109.9(6) C(35) C(34) C(36) 115.6(7) O(1') C(1') O(4') 109.7(6) O(1') C(1') C(2') 105.5(6) O(4') C(1') C(2') 108.4(5) O(2') C(2') C(1') 103.2(5) O(2') C(2') C(3') 108.8(5) C(1') C(2') C(3') 103.3(5) O(3') C(3') C(2') 111.1(5) O(3') C(3') C(4') 107.7(4) C(2') C(3') C(4') 102.6(4) O(4') C(4') C(3') 103.4(4) O(4') C(4') C(5') 111.0(4) C(3') C(4') C(5') 115.3(4) C(7) C(5') C(4') 124.2(5) O(1') C(12') O(2') 106.8(6) O(1') C(12') C(13') 110.2(7) O(1') C(12') C(14') 109.2(7) O(2') C(12') C(13') 108.9(7) O(2') C(12') C(14') 110.5(7) C(13') C(12') C(14') 111.2(7) O(3') C(31') C(32') 109.0(5) C(31') C(32') C(33') 122.2(5) C(31') C(32') C(37') 119.3(5) C(33') C(32') C(37') 118.5(6) C(32') C(33') C(34') 120.1(7) C(33') C(34') C(35') 120.1(8) C(34') C(35') C(36') 118.6(8) C(35') C(36') C(37') 121.3(8) C(32') C(37') C(36') 121.3(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(1) 1.408(6) O(1) C(12) 1.407(8) O(2) C(2) 1.408(7) O(2) C(12) 1.432(6) O(3) C(3) 1.418(8) O(3) C(34) 1.438(6) O(4) C(4) 1.414(8) O(4) C(34) 1.429(9) O(5) C(1) 1.405(5) O(5) C(5) 1.429(6) O(6) C(6) 1.217(7) O(1') C(1') 1.421(11) O(1') C(12') 1.424(10) O(2') C(2') 1.437(8) O(2') C(12') 1.377(10) O(3') C(3') 1.413(7) O(3') C(31') 1.414(7) O(4') C(1') 1.399(8) O(4') C(4') 1.433(7) C(1) C(2) 1.551(7) C(2) C(3) 1.504(6) C(3) C(4) 1.546(8) C(4) C(5) 1.508(7) C(5) C(6) 1.538(8) C(6) C(7) 1.464(8) C(7) C(5') 1.326(8) C(12) C(13) 1.510(8) C(12) C(14) 1.515(11) C(34) C(35) 1.519(11) C(34) C(36) 1.482(16) C(1') C(2') 1.520(9) C(2') C(3') 1.509(10) C(3') C(4') 1.523(7) C(4') C(5') 1.487(8) C(12') C(13') 1.543(10) C(12') C(14') 1.502(14) C(31') C(32') 1.500(9) C(32') C(33') 1.381(10) C(32') C(37') 1.409(7) C(33') C(34') 1.385(12) C(34') C(35') 1.403(10) C(35') C(36') 1.382(14) C(36') C(37') 1.333(11) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 13886124