#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000631.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_2000631 loop_ _publ_author_name 'Abboud, K. A.' 'Enholm, E. J.' 'Trivellas, A.' _publ_section_title ; Structure of a densely oxygenated carbocycle ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1695 _journal_page_last 1698 _journal_paper_doi 10.1107/S0108270192001033 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C24 H44 O7 Si' _chemical_formula_weight 472.69 _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' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.4960(10) _cell_length_b 12.508(2) _cell_length_c 23.317(4) _cell_volume 2769.5(7) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.12 _exptl_crystal_density_diffrn 1.16 _exptl_crystal_F_000 1032 _cod_data_source_file st0553.cif _cod_data_source_block st0553a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 Correcting the coordinates of the 'H18d' atom by changing the x coordinate from '.0868(14)' to '1.0868(14)'. Antanas Vaitkus, 2018-06-17 Marking atoms 'Si', 'C17', 'C18', 'C21', 'C22', 'H17a', 'H17b', H17c', 'H18a', 'H18b', H18c', 'H21a', 'H21b', H21c', 'H22a', 'H22b', H22c' and 'Si'', 'C17'', 'C18'', 'C21'', 'C22'', 'H17d', 'H17e', H17f', 'H18d', 'H18e', H18f', 'H21d', 'H21e', H21f', 'H22d', 'H22e', H22f' as belonging to disorder groups '1' and '2' with the occupancies of '0.54(1)' and '0.46(1)' respectively after consulting the original publication. Antanas Vaitkus, 2018-06-17 ; _cod_original_formula_sum 'C24 H44 O7 Si1' _cod_database_code 2000631 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 _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_disorder_group Si .7732(7) .4057(3) .18831(14) .056(2) 0.54(1) 1 Si' .8463(8) .4165(3) .1884(2) .0535(15) 0.46(1) 2 O2 .7797(3) .4863(2) .13238(10) .0577(10) 1 . O3 .7841(4) .3253(2) .01900(11) .0743(14) 1 . O4 .8508(3) .4144(2) -.05990(11) .0647(11) 1 . O6 .8707(3) .6784(2) -.03995(11) .0509(10) 1 . O8 1.0692(3) .7905(2) .02280(12) .0530(9) 1 . O15a 1.1662(4) .5315(3) .0578(2) .0911(14) 1 . O15b 1.2184(4) .6470(3) .1247(2) .1001(12) 1 . C1 .8743(4) .5957(3) .05615(13) .0398(11) 1 . C2 .8451(5) .4818(3) .07746(14) .0480(14) 1 . C3 .7517(4) .4333(3) .0311(2) .0476(13) 1 . C4 .7995(5) .3146(3) -.0413(2) .062(2) 1 . C5 .7880(4) .4926(3) -.02435(14) .0433(12) 1 . C6 .8920(4) .5819(3) -.00908(13) .0400(11) 1 . C7 .9857(4) .6549(3) .0905(2) .0483(13) 1 . C8 .9999(4) .7768(3) .0769(2) .0505(13) 1 . C9 .8662(4) .8404(3) .0827(2) .0469(12) 1 . C10 .7920(6) .8227(4) .1401(2) .063(2) 1 . C11 .6635(6) .8907(4) .1475(3) .077(2) 1 . C12 .6952(7) 1.0082(4) .1398(3) .083(2) 1 . C13 .7659(6) 1.0294(4) .0832(2) .069(2) 1 . C14 .8966(5) .9592(3) .0749(2) .0555(14) 1 . C15 1.1308(5) .6023(3) .0873(2) .0602(14) 1 . C16 1.3591(6) .6070(5) .1268(4) .136(3) 1 . C17 .608(2) .3196(12) .1868(6) .115(6) 0.54(1) 1 C17' .773(3) .2806(11) .1793(7) .18(2) 0.46(1) 2 C18 .933(2) .3250(14) .1878(6) .146(9) 0.54(1) 1 C18' 1.0405(14) .434(2) .2000(6) .144(8) 0.46(1) 2 C19 .7535(6) .4843(5) .2518(2) .079(2) 1 . C20 .7488(6) .4130(5) .3048(2) .099(3) 1 . C21 .635(2) .5607(11) .2490(6) .092(6) 0.54(1) 1 C21' .591(2) .469(3) .2328(8) .20(2) 0.46(1) 2 C22 .888(2) .568(2) .2589(7) .153(10) 0.54(1) 1 C22' .793(5) .583(2) .2613(11) .34(3) 0.46(1) 2 C23 .9106(7) .2304(4) -.0546(3) .111(3) 1 . C24 .6601(6) .2892(4) -.0685(2) .087(2) 1 . H6' .785(5) .692(3) -.035(2) .057(14) 1 . H8' 1.014(5) .772(4) .001(2) .055(15) 1 . H1 .788(3) .632(2) .0585(12) .021(7) 1 . H2 .919(4) .443(3) .0793(14) .033(9) 1 . H3 .639(5) .440(3) .038(2) .060(11) 1 . H5 .711(3) .524(2) -.0425(11) .016(7) 1 . H6 .978(4) .563(3) -.0181(13) .033(9) 1 . H7 .948(3) .653(3) .129(2) .036(8) 1 . H8 1.062(4) .816(3) .102(2) .059(11) 1 . H9 .807(4) .821(3) .054(2) .044(10) 1 . H10a .874(4) .837(3) .174(2) .056(11) 1 . H10b .783(5) .760(4) .146(2) .07(2) 1 . H11a .619(5) .884(4) .186(2) .081(14) 1 . H11b .594(6) .877(5) .120(3) .11(2) 1 . H12a .752(5) 1.026(3) .170(2) .062(14) 1 . H12b .597(6) 1.051(4) .144(2) .10(2) 1 . H13a .779(4) 1.118(3) .079(2) .065(12) 1 . H13b .709(5) 1.025(4) .052(2) .08(2) 1 . H14a .935(4) .971(3) .030(2) .049(10) 1 . H14b .965(6) .979(4) .098(2) .07(2) 1 . H16a 1.4145(6) .6441(5) .1549(4) .08 1 . H16b 1.3568(6) .5321(5) .1359(4) .08 1 . H16c 1.4002(6) .6168(5) .0896(4) .08 1 . H17a .525(2) .3633(12) .1862(6) .08 0.54(1) 1 H17b .612(2) .2768(12) .1527(6) .08 0.54(1) 1 H17c .606(2) .2737(12) .2198(6) .08 0.54(1) 1 H17d .673(3) .2801(11) .1735(7) .08 0.46(1) 2 H17e .819(3) .2530(11) .1458(7) .08 0.46(1) 2 H17f .797(3) .2369(11) .2118(7) .08 0.46(1) 2 H18a 1.009(2) .3753(14) .1897(6) .08 0.54(1) 1 H18b .935(2) .2794(14) .2209(6) .08 0.54(1) 1 H18c .942(2) .2825(14) .1537(6) .08 0.54(1) 1 H18d 1.0868(14) .399(2) .1685(6) .08 0.46(1) 2 H18e 1.0713(14) .507(2) .2024(6) .08 0.46(1) 2 H18f 1.0634(14) .397(2) .2351(6) .08 0.46(1) 2 H20a .7025(6) .4502(5) .3354(2) .08 1 . H20b .6985(6) .3483(5) .2963(2) .08 1 . H20c .8434(6) .3957(5) .3161(2) .08 1 . H21a .611(2) .5829(11) .2871(6) .08 0.54(1) 1 H21b .664(2) .6218(11) .2270(6) .08 0.54(1) 1 H21c .555(2) .5281(11) .2311(6) .08 0.54(1) 1 H21d .537(2) .503(3) .2627(8) .08 0.46(1) 2 H21e .576(2) .506(3) .1973(8) .08 0.46(1) 2 H21f .562(2) .396(3) .2288(8) .08 0.46(1) 2 H22a .876(2) .615(2) .2908(7) .08 0.54(1) 1 H22b .965(2) .520(2) .2662(7) .08 0.54(1) 1 H22c .907(2) .608(2) .2248(7) .08 0.54(1) 1 H22d .749(5) .618(2) .2931(11) .08 0.46(1) 2 H22e .892(5) .577(2) .2685(11) .08 0.46(1) 2 H22f .778(5) .624(2) .2270(11) .08 0.46(1) 2 H23a .9970(7) .2496(4) -.0359(3) .08 1 . H23b .8804(7) .1615(4) -.0413(3) .08 1 . H23c .9253(7) .2279(4) -.0953(3) .08 1 . H24a .5921(6) .3430(4) -.0588(2) .08 1 . H24b .6725(6) .2872(4) -.1093(2) .08 1 . H24c .6276(6) .2208(4) -.0553(2) .08 1 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O2 Si 1.650(4) C17 Si 1.90(2) C18 Si 1.82(2) C19 Si 1.787(6) O2 Si' 1.693(5) C17' Si' 1.85(2) C18' Si' 1.88(2) C19 Si' 1.918(7) C2 O2 1.424(4) C3 O3 1.413(4) C4 O3 1.420(5) C4 O4 1.407(5) C5 O4 1.414(4) C6 O6 1.420(4) C8 O8 1.433(5) C15 O15a 1.170(6) C15 O15b 1.329(6) C16 O15b 1.427(7) C2 C1 1.534(5) C6 C1 1.540(4) C7 C1 1.519(5) C3 C2 1.524(5) C5 C3 1.530(5) C23 C4 1.523(7) C24 C4 1.502(7) C6 C5 1.533(5) C8 C7 1.564(5) C15 C7 1.529(6) C9 C8 1.504(6) C10 C9 1.529(6) C14 C9 1.524(5) C11 C10 1.497(8) C12 C11 1.511(8) C13 C12 1.503(8) C14 C13 1.532(7) C20 C19 1.525(7) C21 C19 1.47(2) C22 C19 1.66(2) C21' C19 1.62(2) C22' C19 1.31(2) H6' O6 .84(5) H8' O8 .76(4) H1 C1 .94(3) H2 C2 .86(4) H3 C3 1.09(4) H5 C5 .93(3) H6 C6 .87(4) H7 C7 .97(3) H8 C8 .96(4) H9 C9 .91(4) H10a C10 1.13(4) H10b C10 .80(5) H11a C11 .99(5) H11b C11 .93(6) H12a C12 .91(4) H12b C12 1.08(6) H13a C13 1.12(4) H13b C13 .92(5) H14a C14 1.12(4) H14b C14 .88(5) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 11733426