#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200177.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_2200177 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o170 _journal_page_last o171 _publ_section_title ; 2,2'-[(3-Hydroxyphenyl)methylene]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) hydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Bolte, Michael' 'Degen, Alexander' 'R\"uhl, Stephan' _chemical_formula_moiety 'C23 H28 O5, H2 O1' _chemical_formula_sum 'C23 H30 O6' _chemical_formula_iupac 'C23 H28 O5, H2 O1' _chemical_formula_weight 402.47 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.9480(10) _cell_length_b 27.128(3) _cell_length_c 9.0450(10) _cell_angle_alpha 90.00 _cell_angle_beta 94.300(10) _cell_angle_gamma 90.00 _cell_volume 2189.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.221 _diffrn_ambient_temperature 173(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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 .29361(13) .13075(4) .54834(13) .0198(2) Uani d . 1 . . C H1 .4034 .1358 .5406 .024 Uiso calc R 1 . . H C11 .28443(13) .08187(4) .63200(13) .0194(2) Uani d . 1 . . C C12 .15444(14) .05409(4) .63776(13) .0204(2) Uani d . 1 . . C O12 .02302(10) .06934(3) .57925(10) .0250(2) Uani d . 1 . . O H12 .017(3) .1092(10) .565(3) .094(8) Uiso d . 1 . . H C13 .14973(14) .00474(4) .71296(14) .0230(3) Uani d . 1 . . C H13A .0811 -.0171 .6522 .028 Uiso calc R 1 . . H H13B .1074 .0091 .8101 .028 Uiso calc R 1 . . H C14 .30308(15) -.02096(5) .73807(14) .0240(3) Uani d . 1 . . C C17 .35423(16) -.04164(5) .59148(15) .0295(3) Uani d . 1 . . C H17A .3625 -.0146 .5205 .044 Uiso calc R 1 . . H H17B .2808 -.0658 .5506 .044 Uiso calc R 1 . . H H17C .4520 -.0577 .6100 .044 Uiso calc R 1 . . H C18 .28982(18) -.06367(5) .84774(16) .0346(3) Uani d . 1 . . C H18A .3870 -.0803 .8641 .052 Uiso calc R 1 . . H H18B .2146 -.0872 .8070 .052 Uiso calc R 1 . . H H18C .2594 -.0508 .9421 .052 Uiso calc R 1 . . H C15 .41524(15) .01758(5) .80366(14) .0253(3) Uani d . 1 . . C H15A .3925 .0245 .9071 .030 Uiso calc R 1 . . H H15B .5172 .0033 .8068 .030 Uiso calc R 1 . . H C16 .41507(14) .06573(4) .71962(13) .0217(3) Uani d . 1 . . C O16 .53345(10) .09202(3) .73513(11) .0284(2) Uani d . 1 . . O C21 .24629(14) .17507(4) .63908(13) .0224(3) Uani d . 1 . . C C22 .35272(15) .20166(5) .72617(14) .0243(3) Uani d . 1 . . C O22 .49556(11) .18933(4) .74452(11) .0328(2) Uani d . 1 . . O H22 .513(3) .1514(11) .730(3) .105(9) Uiso d . 1 . . H C23 .31470(16) .24720(5) .81107(15) .0298(3) Uani d . 1 . . C H23A .3997 .2705 .8111 .036 Uiso calc R 1 . . H H23B .3025 .2379 .9153 .036 Uiso calc R 1 . . H C24 .17178(16) .27352(5) .74844(15) .0300(3) Uani d . 1 . . C C27 .1986(2) .29882(5) .60019(17) .0417(4) Uani d . 1 . . C H27A .1066 .3155 .5616 .063 Uiso calc R 1 . . H H27B .2270 .2740 .5287 .063 Uiso calc R 1 . . H H27C .2794 .3231 .6160 .063 Uiso calc R 1 . . H C28 .1266(2) .31269(6) .86021(18) .0410(4) Uani d . 1 . . C H28A .0356 .3296 .8203 .061 Uiso calc R 1 . . H H28B .2079 .3367 .8773 .061 Uiso calc R 1 . . H H28C .1076 .2967 .9541 .061 Uiso calc R 1 . . H C25 .04799(16) .23432(5) .72627(16) .0311(3) Uani d . 1 . . C H25A .0173 .2243 .8248 .037 Uiso calc R 1 . . H H25B -.0402 .2494 .6713 .037 Uiso calc R 1 . . H C26 .09214(14) .18863(5) .64370(14) .0241(3) Uani d . 1 . . C O26 -.01393(11) .16289(4) .58288(11) .0313(2) Uani d . 1 . . O C31 .22749(13) .13039(5) .38573(13) .0218(3) Uani d . 1 . . C C32 .21582(14) .08646(5) .30472(13) .0238(3) Uani d . 1 . . C H32 .2384 .0560 .3532 .029 Uiso calc R 1 . . H C33 .17118(16) .08683(5) .15254(14) .0290(3) Uani d . 1 . . C O33 .15874(14) .04450(4) .07038(11) .0417(3) Uani d . 1 . . O H33 .174(3) .0167(9) .128(3) .067(7) Uiso d . 1 . . H C34 .13794(18) .13137(6) .08035(15) .0367(3) Uani d . 1 . . C H34 .1075 .1318 -.0225 .044 Uiso calc R 1 . . H C35 .14979(19) .17503(6) .16041(16) .0364(3) Uani d . 1 . . C H35 .1270 .2054 .1116 .044 Uiso calc R 1 . . H C36 .19483(16) .17490(5) .31197(15) .0294(3) Uani d . 1 . . C H36 .2033 .2051 .3650 .035 Uiso calc R 1 . . H O1W .80268(13) .03988(4) .77648(13) .0409(3) Uani d . 1 . . O H1W .720(3) .0598(8) .765(2) .065(6) Uiso d . 1 . . H H2W .873(3) .0512(9) .708(3) .077(7) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0205(6) .0188(6) .0202(6) -.0001(4) .0012(4) -.0001(4) C11 .0224(6) .0188(5) .0171(5) .0014(4) .0021(4) -.0008(4) C12 .0228(6) .0223(6) .0162(5) .0023(5) .0015(4) -.0027(4) O12 .0207(4) .0252(5) .0289(5) -.0006(3) -.0005(3) .0012(4) C13 .0256(6) .0205(6) .0229(6) -.0018(5) .0031(5) -.0002(5) C14 .0304(7) .0203(6) .0211(6) .0022(5) .0015(5) .0015(5) C17 .0360(7) .0253(6) .0277(7) .0051(5) .0055(5) -.0017(5) C18 .0477(9) .0255(7) .0306(7) .0024(6) .0028(6) .0074(6) C15 .0276(6) .0247(6) .0231(6) .0033(5) -.0024(5) .0027(5) C16 .0235(6) .0221(6) .0195(6) .0019(5) .0018(5) -.0031(5) O16 .0214(4) .0266(5) .0366(5) .0005(4) -.0029(4) .0009(4) C21 .0275(6) .0189(6) .0207(6) .0006(5) .0009(5) .0008(4) C22 .0278(6) .0222(6) .0229(6) -.0001(5) .0011(5) -.0001(5) O22 .0284(5) .0301(5) .0391(6) .0015(4) -.0026(4) -.0068(4) C23 .0352(7) .0258(7) .0279(7) -.0007(5) -.0005(5) -.0070(5) C24 .0391(8) .0219(6) .0288(7) .0048(5) .0019(6) -.0053(5) C27 .0664(11) .0237(7) .0349(8) .0039(7) .0031(7) -.0001(6) C28 .0512(9) .0308(8) .0411(8) .0070(7) .0043(7) -.0127(6) C25 .0306(7) .0296(7) .0333(7) .0069(5) .0030(6) -.0052(6) C26 .0270(6) .0231(6) .0221(6) .0016(5) .0011(5) .0014(5) O26 .0277(5) .0279(5) .0376(5) .0002(4) -.0017(4) -.0025(4) C31 .0216(6) .0247(6) .0191(6) .0007(5) .0025(4) .0014(5) C32 .0268(6) .0242(6) .0207(6) .0023(5) .0027(5) .0014(5) C33 .0348(7) .0320(7) .0203(6) .0016(6) .0038(5) -.0030(5) O33 .0672(8) .0355(6) .0221(5) .0031(5) .0011(5) -.0060(4) C34 .0499(9) .0420(8) .0179(6) .0061(7) .0006(6) .0035(6) C35 .0522(9) .0315(7) .0255(7) .0070(6) .0027(6) .0086(6) C36 .0400(8) .0240(6) .0242(6) .0027(5) .0027(6) .0018(5) O1W .0325(6) .0479(7) .0433(6) .0122(5) .0094(5) .0140(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C11 . 1.5319(16) ? C1 C21 . 1.5330(16) ? C1 C31 . 1.5437(17) ? C1 H1 . 1.0000 ? C11 C12 . 1.3903(17) ? C11 C16 . 1.4309(17) ? C12 O12 . 1.3193(15) ? C12 C13 . 1.5037(17) ? O12 H12 . 1.09(3) ? C13 C14 . 1.5407(17) ? C13 H13A . .9900 ? C13 H13B . .9900 ? C14 C18 . 1.5357(18) ? C14 C15 . 1.5372(18) ? C14 C17 . 1.5405(18) ? C17 H17A . .9800 ? C17 H17B . .9800 ? C17 H17C . .9800 ? C18 H18A . .9800 ? C18 H18B . .9800 ? C18 H18C . .9800 ? C15 C16 . 1.5112(17) ? C15 H15A . .9900 ? C15 H15B . .9900 ? C16 O16 . 1.2759(15) ? C21 C22 . 1.3912(18) ? C21 C26 . 1.4312(18) ? C22 O22 . 1.3195(16) ? C22 C23 . 1.5069(18) ? O22 H22 . 1.05(3) ? C23 C24 . 1.5354(19) ? C23 H23A . .9900 ? C23 H23B . .9900 ? C24 C25 . 1.538(2) ? C24 C28 . 1.5413(19) ? C24 C27 . 1.541(2) ? C27 H27A . .9800 ? C27 H27B . .9800 ? C27 H27C . .9800 ? C28 H28A . .9800 ? C28 H28B . .9800 ? C28 H28C . .9800 ? C25 C26 . 1.5147(18) ? C25 H25A . .9900 ? C25 H25B . .9900 ? C26 O26 . 1.2699(16) ? C31 C32 . 1.3989(17) ? C31 C36 . 1.3996(18) ? C32 C33 . 1.4042(18) ? C32 H32 . .9500 ? C33 O33 . 1.3678(17) ? C33 C34 . 1.395(2) ? O33 H33 . .92(2) ? C34 C35 . 1.388(2) ? C34 H34 . .9500 ? C35 C36 . 1.3996(19) ? C35 H35 . .9500 ? C36 H36 . .9500 ? O1W H1W . .92(2) ? O1W H2W . .97(3) ? _cod_database_code 2200177