#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/05/1000510.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_1000510 loop_ _publ_author_name 'Martel, A.' 'Leconte, S.' 'Dujardin, G.' 'Brown, E.' 'Maisonneuve, V.' 'Retoux, R.' _publ_section_title ; Lewis Acid Catalysed [4+2] Heterocycloadditions between Ketone Enol Ethers and \b-Ethylenic \a-Oxo Esters ; _journal_issue 3 _journal_name_full 'European Journal of Organic Chemistry' _journal_page_first 514 _journal_page_last 525 _journal_paper_doi 10.1002/1099-0690(20022)2002:3<514::AID-EJOC514>3.0.CO;2-Z _journal_volume 2002 _journal_year 2002 _chemical_formula_moiety 'C23 H34 O4 Si1' _chemical_formula_sum 'C23 H34 O4 Si' _chemical_melting_point 399.15 _chemical_name_systematic 'Methyl (4R*,4aS*,8aS*)-8a-t-butyldimethylsiloxy-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-chromene-2-carboxylate' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.406(10) _cell_angle_beta 72.021(13) _cell_angle_gamma 70.117(11) _cell_formula_units_Z 2 _cell_length_a 9.4586(17) _cell_length_b 11.1593(16) _cell_length_c 12.4892(15) _cell_volume 1172.522 _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.14 _refine_ls_R_factor_gt 0.0822 _refine_ls_wR_factor_gt 0.0822 _cod_original_formula_sum 'C23 H34 O4 Si1' _cod_database_code 1000510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si1 Si 0.44140(12) 0.25701(10) 0.32927(8) O1 O 0.5587(2) 0.25947(17) 0.20207(16) O2 O 0.7816(2) 0.07236(18) 0.15445(19) O3 O 0.8154(3) -0.1538(2) 0.2074(2) O4 O 0.7540(4) -0.2140(2) 0.0649(2) C1 C 0.7245(3) 0.2083(2) 0.1459(3) C2 C 0.7555(3) 0.2339(3) 0.0214(3) H1 H 0.879(7) 0.188(5) -0.024(4) C3 C 0.7156(4) 0.3775(3) 0.0125(3) H2 H 0.60240 0.42160 0.04870 H3 H 0.74130 0.39240 -0.06670 C4 C 0.8058(5) 0.4329(3) 0.0674(4) H4 H 0.91890 0.39500 0.02710 H5 H 0.77340 0.52470 0.06300 C5 C 0.7731(5) 0.4064(3) 0.1901(4) H6 H 0.83480 0.43910 0.22320 H7 H 0.66150 0.45070 0.23170 C6 C 0.8158(4) 0.2633(3) 0.2004(3) H8 H 0.79070 0.24890 0.27970 H9 H 0.92910 0.21980 0.16380 C7 C 0.6655(3) 0.1735(3) -0.0319(2) H10 H 0.55190 0.22450 -0.00080 C8 C 0.6895(4) 0.0405(3) 0.0024(2) H11 H 0.655(7) -0.022(5) -0.037(5) C9 C 0.7443(3) 0.0001(3) 0.0872(3) C10 C 0.7152(3) 0.1734(3) -0.1590(3) C11 C 0.8688(4) 0.1024(4) -0.2274(3) H12 H 0.945(7) 0.043(6) -0.195(5) C12 C 0.9108(6) 0.1038(5) -0.3440(3) H13 H 1.039(7) 0.049(5) -0.393(5) C13 C 0.8044(7) 0.1743(5) -0.3930(4) H14 H 0.826(6) 0.199(5) -0.487(5) C14 C 0.6518(7) 0.2457(6) -0.3264(4) H15 H 0.571(7) 0.296(6) -0.348(5) C15 C 0.6066(5) 0.2441(4) -0.2104(3) H16 H 0.492(7) 0.299(5) -0.156(5) C16 C 0.7705(4) -0.1334(3) 0.1178(3) C17 C 0.8447(6) -0.2816(4) 0.2430(4) H17 H 0.91190 -0.29590 0.28930 H18 H 0.74550 -0.28990 0.28560 H19 H 0.89600 -0.34370 0.17750 C18 C 0.4324(7) 0.3899(7) 0.4296(5) H20 H 0.39470 0.36890 0.50550 H21 H 0.35880 0.46800 0.41880 H22 H 0.53490 0.39290 0.41290 C19 C 0.5114(8) 0.1093(6) 0.3915(5) H23 H 0.50260 0.04010 0.35270 H24 H 0.44850 0.11900 0.47050 H25 H 0.62100 0.08980 0.38650 C20 C 0.2437(5) 0.3052(5) 0.3141(3) C21 C 0.1136(7) 0.3108(7) 0.4237(5) H26 H 0.01480 0.32910 0.40910 H27 H 0.10320 0.37690 0.47720 H28 H 0.14030 0.22970 0.45400 C22 C 0.1984(8) 0.4248(10) 0.2668(9) H29 H 0.08540 0.45730 0.28230 H30 H 0.25100 0.41160 0.18640 H31 H 0.22860 0.48540 0.30000 C23 C 0.2520(9) 0.1965(11) 0.2311(7) H32 H 0.14680 0.19680 0.24250 H33 H 0.31670 0.11500 0.24570 H34 H 0.29770 0.21130 0.15440 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 O 0.68 Si 1.20