#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005134.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_2005134 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1722 _journal_page_last 1725 _publ_section_title ; 3-tert-Butyl-4-methyl-2-phenyl-3-(trimethylsilyloxy)oxetane and 2-(2-Benzyloxyphenyl)-3-tert-butyl-3-(trimethylsilyloxy)oxetane ; _chemical_formula_sum 'C17 H28 O2 Si' _chemical_formula_weight 292.48 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 8.6990(10) _cell_length_b 26.4650(10) _cell_length_c 7.7690(10) _cell_angle_alpha 90.00 _cell_angle_beta 95.230(10) _cell_angle_gamma 90.00 _cell_volume 1781.1(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.091 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Si12 1 .20888(6) .56554(2) .36464(7) .0547(2) O1 1 .4945(2) .66510(6) .0469(2) .0661(4) O11 1 .3552(2) .59702(5) .3080(2) .0480(3) C2 1 .3894(2) .68076(7) .1716(2) .0484(4) H2 1 .4197(2) .71408(7) .2181(2) .058 C3 1 .4530(2) .63864(6) .3000(2) .0403(3) C4 1 .5718(2) .62898(8) .1667(2) .0564(5) H4 1 .6742(2) .64130(8) .2103(2) .068 C5 1 .2234(2) .68175(7) .1004(2) .0498(4) C6 1 .1249(2) .71686(8) .1628(3) .0618(5) H6 1 .1627(2) .73979(8) .2470(3) .074 C7 1 -.0299(3) .71830(11) .1015(3) .0761(7) H7 1 -.0954(3) .74175(11) .1459(3) .091 C8 1 -.0865(3) .68516(13) -.0247(3) .0827(8) H8 1 -0.1902(3) .68620(13) -.0661(3) .099 C9 1 .0101(3) .65060(13) -.0894(3) .0826(8) H9 1 -.0284(3) .62830(13) -0.1753(3) .099 C10 1 .1662(3) .64846(10) -.0278(3) .0656(5) H10 1 .2311(3) .62488(10) -.0725(3) .079 C13 1 .1658(5) .51777(13) .1925(5) .1106(11) H13A 1 .133(4) .53448(14) .0860(11) .166 H13B 1 .086(3) .4957(8) .224(2) .166 H13C 1 .2571(11) .4984(8) .178(3) .166 C14 1 .2608(3) .53150(11) .5725(4) .0865(8) H14A 1 .1765(12) .5102(7) .5982(17) .130 H14B 1 .282(3) .55562(11) .6639(7) .130 H14C 1 .3509(17) .5112(7) .5623(11) .130 C15 1 .0354(3) .60438(11) .3902(4) .0794(7) H15A 1 -.0416(10) .5840(2) .438(3) .119 H15B 1 -.0046(15) .6172(7) .2796(6) .119 H15C 1 .0626(6) .6321(5) .467(2) .119 C16 1 .5187(2) .65620(7) .4817(2) .0499(4) C17 1 .6283(3) .70133(11) .4747(4) .0822(7) H17A 1 .7083(15) .6932(3) .402(2) .123 H17B 1 .674(2) .7089(6) .5891(5) .123 H17C 1 .5717(6) .7302(2) .429(3) .123 C18 1 .6090(3) .61218(10) .5716(3) .0681(6) H18A 1 .6953(13) .6038(5) .5083(14) .102 H18B 1 .5426(7) .5833(2) .576(2) .102 H18C 1 .6456(19) .6219(3) .6872(9) .102 C19 1 .3867(3) .67175(9) .5861(3) .0633(5) H19A 1 .3294(13) .6987(5) .5276(12) .095 H19B 1 .4277(3) .6830(6) .6985(9) .095 H19C 1 .3198(12) .6434(2) .598(2) .095 C20 1 .5824(4) .57799(11) .0880(4) .0910(9) H20A 1 .626(3) .5547(2) .1737(9) .136 H20B 1 .647(2) .5796(2) -.006(2) .136 H20C 1 .4811(5) .5667(4) .045(3) .136