#------------------------------------------------------------------------------ #$Date: 2025-08-18 13:40:47 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301773 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100282.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_1100282 loop_ _publ_author_name 'Harms, K.' 'Sheldrick, G. M.' 'Gl\"usenkamp, K. H.' 'Tietze, L. F.' _publ_section_title ; Structure of a photolysis product ; _journal_coden_ASTM ACSCEE _journal_issue 9 _journal_name_full ; Acta Crystallographica, Section C: Crystal Structure Communications ; _journal_page_first 1269 _journal_page_last 1271 _journal_paper_doi 10.1107/S0108270186092624 _journal_volume 42 _journal_year 1986 _chemical_formula_sum 'C31 H32 O7' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _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 8.424(1) _cell_length_b 14.773(2) _cell_length_c 22.165(2) _cod_database_code 1100282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.6224(9) 0.5948(6) 1.0906(4) O2 O 0.5757(7) 0.5236(5) 1.1345(3) C3 C 0.4202(10) 0.5020(7) 1.1366(3) C4 C 0.3052(10) 0.5308(6) 1.1007(3) C41 C 0.3404(9) 0.6050(5) 1.0556(3) C5 C 0.3686(10) 0.5723(5) 0.9912(3) O6 O 0.3996(7) 0.6469(4) 0.9526(2) C7 C 0.5347(10) 0.6969(6) 0.9669(4) C8 C 0.5362(11) 0.7305(6) 1.0314(4) C81 C 0.4883(9) 0.6576(5) 1.0764(3) O9 O 0.7495(7) 0.6381(4) 1.1177(3) C10 C 0.138(1) 0.5062(7) 1.1095(4) O11 O 0.1246(8) 0.4352(5) 1.1478(3) C12 C -0.0401(15) 0.4121(10) 1.1640(7) O13 O 0.0308(7) 0.5431(4) 1.0884(3) C14 C 0.2370(9) 0.5188(5) 0.9640(3) O15 O 0.3040(6) 0.4776(4) 0.9112(2) C16 C 0.200(1) 0.4366(6) 0.8666(4) O17 O 0.6745(7) 0.6462(4) 0.9580(2) C18 C 0.6951(14) 0.6185(8) 0.8966(4) C101 C 0.4711(9) 0.3721(5) 0.8397(3) C102 C 0.57500 0.33130 0.79890 C103 C 0.52350 0.31000 0.74080 C104 C 0.36810 0.32960 0.72340 C105 C 0.26410 0.37040 0.76420 C106 C 0.31560 0.39170 0.82230 C201 C 0.1358(8) 0.2747(5) 0.8966(3) C202 C 0.04190 0.21060 0.92600 C203 C -0.09490 0.23760 0.95650 C204 C -0.13790 0.32880 0.95760 C205 C -0.04410 0.39290 0.92830 C206 C 0.09280 0.36590 0.89770 C301 C -0.0346(8) 0.4865(5) 0.8043(3) C302 C -0.11480 0.55130 0.77020 C303 C -0.05460 0.63900 0.76570 C304 C 0.08590 0.66190 0.79530 C305 C 0.16610 0.59710 0.82950 C306 C 0.10590 0.50940 0.83400 H2 H 0.8169(94) 0.5787(54) 1.0929(35) H1 H 0.65090 0.57010 1.05210 H3 H 0.38920 0.46070 1.16780 H41 H 0.24690 0.64210 1.05450 H5 H 0.45800 0.53230 0.99450 H7 H 0.53140 0.74800 0.94020 H81 H 0.64140 0.75080 1.04100 H82 H 0.46330 0.78020 1.03470 H810 H 0.46110 0.68860 1.11310 H121 H -0.01950 0.36360 1.19160 H122 H -0.07960 0.38790 1.12670 H123 H -0.11770 0.45230 1.18100 H141 H 0.15010 0.55760 0.95330 H142 H 0.20060 0.47330 0.99170 H181 H 0.80380 0.60080 0.89100 H182 H 0.67050 0.66790 0.87000 H183 H 0.62690 0.56820 0.88780 H101 H 0.50650 0.38680 0.87960 H102 H 0.68200 0.31790 0.81090 H103 H 0.59510 0.28190 0.71280 H104 H 0.33270 0.31490 0.68340 H105 H 0.15720 0.38380 0.75220 H201 H 0.23000 0.25610 0.87560 H202 H 0.07150 0.14790 0.92520 H203 H -0.15950 0.19350 0.97670 H204 H -0.23210 0.34740 0.97860 H205 H -0.07370 0.45570 0.92900 H301 H -0.07600 0.42610 0.80740 H302 H -0.21150 0.53550 0.74980 H303 H -0.10990 0.68360 0.74220 H304 H 0.12730 0.72220 0.79220 H305 H 0.26280 0.61280 0.84980 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 O 0.68 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139036669