#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005309.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_2005309 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1996 _journal_volume 52 _journal_page_first 2067 _journal_page_last 2069 _publ_section_title ; (+-)-3\a,5\a-Bis(methoxycarbonyl)-3\b-methyl-6\a-phenyltetrahydro-2H-pyran-2-one ; _chemical_formula_iupac 'C16 H18 O6' _chemical_formula_moiety 'C16 H18 O6' _chemical_formula_sum 'C16 H18 O6' _chemical_formula_weight 306.3 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' _cell_length_a 11.663(2) _cell_length_b 10.187(2) _cell_length_c 27.703(5) _cell_angle_alpha 90 _cell_angle_beta 102.3(1) _cell_angle_gamma 90 _cell_volume 3216(2) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.27 _exptl_crystal_density_meas 1.26(1) _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .0723(3) .1858(4) .6470(1) .047(1) O(2) .2300(4) .0752(5) .6451(2) .062(2) O(3) .3705(4) .2237(6) .5599(2) .090(2) O(4) .3435(4) .3424(5) .6250(2) .076(2) O(5) -.0591(4) .5625(5) .5592(2) .071(2) O(6) -0.2047(4) .4255(5) .5646(2) .070(2) C(2) .1633(6) .1605(7) .6262(2) .044(2) C(3) .1784(5) .2320(7) .5797(2) .044(2) C(4) .1069(5) .3582(6) .5713(2) .044(2) C(5) -.0163(5) .3346(6) .5788(2) .039(2) C(6) -.0151(5) .2890(6) .6318(2) .037(2) C(7) .3092(6) .2654(8) .5865(3) .058(3) C(8) .4665(7) .3830(9) .6368(4) .104(4) C(9) .1402(6) .1341(8) .5369(2) .067(3) C(10) -.0931(7) .4560(8) .5668(2) .051(3) C(11) -0.2893(8) .5338(9) .5556(4) .110(4) C(12) .0051(6) .3938(7) .6709(2) .044(2) C(13) -.0900(6) .4370(8) .6891(3) .070(3) C(14) -.0744(9) .529(1) .7273(4) .099(4) C(15) .034(1) .578(1) .7463(3) .100(4) C(16) .1289(8) .534(1) .7300(3) .090(4) C(17) .1138(6) .4428(8) .6924(3) .070(3) O(1') .5727(3) .0572(4) .6518(1) .046(1) O(2') .7371(4) .1590(5) .6545(2) .059(2) O(3') .8828(4) .0108(5) .5724(2) .065(2) O(4') .8502(4) -0.1107(5) .6347(2) .070(2) O(5') .4460(4) -0.3246(5) .5643(2) .074(2) O(6') .3029(4) -0.1890(5) .5737(2) .057(2) C(2') .6703(6) .0754(6) .6346(2) .037(2) C(3') .6883(5) .0034(6) .5894(2) .037(2) C(4') .6150(5) -0.1236(6) .5796(2) .044(2) C(5') .4903(5) -.0988(6) .5855(2) .037(2) C(6') .4898(5) -.0506(6) .6379(2) .039(2) C(7') .8186(6) -.0284(7) .5970(3) .048(2) C(8') .9727(6) -0.1539(9) .6462(3) .088(3) C(9') .6557(6) .0989(7) .5458(2) .055(2) C(10') .4140(6) -0.2185(8) .5733(2) .045(2) C(11') .2197(7) -0.2946(9) .5653(3) .100(4) C(12') .5142(6) -0.1527(6) .6780(2) .041(2) C(13') .4221(6) -0.2093(9) .6932(3) .083(3) C(14') .4418(9) -0.303(1) .7308(4) .123(5) C(15') .551(1) -0.338(1) .7527(3) .108(4) C(16') .6443(8) -0.279(1) .7395(3) .091(4) C(17') .6263(6) -0.1880(8) .7019(3) .065(3) H(1) -0.0897 .2514 .6315 .0446 H(2) -0.0503 .2666 .5569 .0467 H(3) .1439 .4231 .594 .0531 H(4) .1031 .3881 .5385 .0531 H(5) .5153 .3077 .6436 .1248 H(6) .4844 .4291 .6095 .1248 H(7) .4798 .4387 .6649 .1248 H(8) .0606 .1101 .5347 .0806 H(9) .1483 .1739 .5068 .0806 H(10) .1882 .058 .5427 .0806 H(11) -0.269 .5972 .5812 .1322 H(12) -0.2879 .5734 .5247 .1322 H(13) -0.3657 .501 .5552 .1322 H(14) -0.1661 .4038 .6756 .0844 H(15) -0.1397 .5583 .7399 .1193 H(16) .0441 .6428 .7714 .12 H(17) .205 .566 .7443 .1083 H(18) .1805 .4129 .681 .0839 H(19) .4137 -0.0166 .6373 .0463 H(20) .4579 -0.0313 .563 .0442 H(21) .6134 -0.1528 .5469 .0524 H(22) .65 -0.1891 .6024 .0524 H(23) .7051 .174 .5518 .0665 H(24) .6657 .0568 .5164 .0665 H(25) .5762 .1252 .5422 .0665 H(26) .9847 -0.2123 .6736 .1059 H(27) .9902 -0.1975 .6184 .1059 H(28) 1.0226 -0.0798 .6542 .1059 H(29) .1441 -0.2621 .5667 .1195 H(30) .2174 -0.3319 .5337 .1195 H(31) .2424 -0.3598 .59 .1195 H(32) .344 -0.185 .6781 .0998 H(33) .377 -0.3426 .7409 .1472 H(34) .5629 -0.4036 .7776 .1294 H(35) .7218 -0.3013 .7562 .1097 H(36) .6919 -0.1489 .6923 .0775 _cod_database_code 2005309