#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/73/2007313.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_2007313 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 885 _journal_page_last 887 _publ_section_title ; 7-(4-Hydroxy-3-methoxyphenyl)-6-hydroxymethyl-4,10-dimethoxy- 2,8-dipropyl-cis-6,7-dihydrodibenzo[b,d]oxepin-11-ol ; _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 'Pajunen, Aarne' 'Pirkko Karhunen' 'G\"osta Brunow' _chemical_formula_moiety 'C30 H36 O7' _chemical_formula_sum 'C30 H36 O7' _chemical_formula_structural 'C30 H36 O7' _chemical_formula_weight 508.59 _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 9.256(4) _cell_length_b 11.917(4) _cell_length_c 23.489(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.74(3) _cell_angle_gamma 90.00 _cell_volume 2582.1(17) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.308 _exptl_crystal_density_meas 1.31(2) _diffrn_ambient_temperature 193(2) _refine_ls_R_factor_obs .064 _refine_ls_wR_factor_obs .181 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .2573(2) .21894(14) .18109(6) .0320(4) Uani d . 1 . O O2 .8656(2) .2129(2) .10446(7) .0449(5) Uani d . 1 . O O3 .8431(2) .1163(2) .00149(7) .0394(5) Uani d . 1 . O H3A .9175(2) .1406(2) .02131(7) .047 Uiso d R 1 . H O4 .3148(2) .72966(14) .18619(8) .0412(5) Uani d . 1 . O O5 .4288(2) .56109(14) .24732(7) .0379(4) Uani d . 1 . O H5A .3646(2) .60200(14) .26083(7) .045 Uiso d R 1 . H O6 .3879(2) .05194(14) .23807(7) .0390(5) Uani d . 1 . O O7 .1353(2) .1024(2) .04390(8) .0417(5) Uani d . 1 . O H7A .1442(2) .0358(2) .03171(8) .050 Uiso d R 1 . H C1 .6061(3) .2500(2) .09861(10) .0329(6) Uani d . 1 . C H1A .6148(3) .2843(2) .13572(10) .039 Uiso d R 1 . H C2 .7295(3) .2081(2) .07724(10) .0326(5) Uani d . 1 . C C3 .7214(3) .1560(2) .02367(10) .0324(5) Uani d . 1 . C C4 .5884(3) .1454(2) -.00601(11) .0405(6) Uani d . 1 . C H4A .5796(3) .1080(2) -.04233(11) .049 Uiso d R 1 . H C5 .4645(3) .1877(2) .01569(10) .0382(6) Uani d . 1 . C H5B .3724(3) .1791(2) -.00583(10) .046 Uiso d R 1 . H C6 .4711(3) .2426(2) .06833(9) .0277(5) Uani d . 1 . C C7 .3293(3) .2947(2) .08641(9) .0281(5) Uani d . 1 . C H7B .2739(3) .3047(2) .05039(9) .034 Uiso d R 1 . H C8 .3365(2) .4135(2) .11094(9) .0285(5) Uani d . 1 . C C9 .2729(3) .5020(2) .07861(10) .0337(6) Uani d . 1 . C C10 .2682(3) .6094(2) .10253(11) .0377(6) Uani d . 1 . C H10A .2308(3) .6702(2) .07888(11) .045 Uiso d R 1 . H C11 .3217(3) .6289(2) .15806(10) .0327(6) Uani d . 1 . C C12 .3826(3) .5415(2) .19107(10) .0306(5) Uani d . 1 . C C13 .3927(2) .4339(2) .16830(9) .0271(5) Uani d . 1 . C C14 .4591(3) .3434(2) .20525(9) .0276(5) Uani d . 1 . C C15 .5908(3) .3610(2) .23847(9) .0305(5) Uani d . 1 . C H15A .6373(3) .4329(2) .23786(9) .037 Uiso d R 1 . H C16 .6559(3) .2768(2) .27258(10) .0330(6) Uani d . 1 . C C17 .5888(3) .1721(2) .27270(10) .0339(6) Uani d . 1 . C H17A .6345(3) .1128(2) .29524(10) .041 Uiso d R 1 . H C18 .4605(3) .1518(2) .24017(10) .0311(5) Uani d . 1 . C C19 .3942(3) .2383(2) .20654(9) .0279(5) Uani d . 1 . C C20 .2285(3) .2218(2) .11960(9) .0289(5) Uani d . 1 . C H20A .1343(3) .2551(2) .11242(9) .035 Uiso d R 1 . H C21 .2099(3) .1012(2) .09951(10) .0346(6) Uani d . 1 . C H21A .3022(3) .0646(2) .09900(10) .041 Uiso d R 1 . H H21B .1533(3) .0615(2) .12544(10) .041 Uiso d R 1 . H C22 .4433(3) -.0332(2) .27668(12) .0436(6) Uani d . 1 . C H22A .3855(3) -.0999(2) .27159(12) .065 Uiso d R 1 . H H22B .5413(3) -.0496(2) .26889(12) .065 Uiso d R 1 . H H22C .4419(3) -.0072(2) .31532(12) .065 Uiso d R 1 . H C23 .7956(3) .2957(2) .30881(12) .0441(7) Uani d . 1 . C H23A .8732(3) .2979(2) .28414(12) .053 Uiso d PR .782(9) 1 H H23B .8123(3) .2324(2) .33380(12) .053 Uiso d PR .782(9) 1 H H23C .8439(3) .3597(2) .29439(12) .053 Uiso d PR .218(9) 2 H H23D .8570(3) .2316(2) .30516(12) .053 Uiso d PR .218(9) 2 H C24A .8014(5) .4021(4) .3454(2) .0548(14) Uani d P .782(9) 1 C H24A .7944(5) .4662(4) .3205(2) .066 Uiso d PR .782(9) 1 H H24B .8934(5) .4056(4) .3674(2) .066 Uiso d PR .782(9) 1 H C24B .7770(18) .3156(13) .3695(6) .056(5) Uani d P .218(9) 2 C H24C .8710(18) .3266(13) .3891(6) .068 Uiso d PR .218(9) 2 H H24D .7374(18) .2482(13) .3844(6) .068 Uiso d PR .218(9) 2 H C25 .6845(5) .4082(4) .3844(2) .0871(13) Uani d . 1 . C H25A .6929(5) .4765(4) .4061(2) .131 Uiso d PR .782(9) 1 H H25B .5922(5) .4063(4) .3625(2) .131 Uiso d PR .782(9) 1 H H25C .6922(5) .3451(4) .4099(2) .131 Uiso d PR .782(9) 1 H H25D .6799(5) .4122(4) .4250(2) .131 Uiso d PR .218(9) 2 H H25E .7242(5) .4768(4) .3710(2) .131 Uiso d PR .218(9) 2 H H25F .5887(5) .3973(4) .3662(2) .131 Uiso d PR .218(9) 2 H C26 .2264(4) .8148(2) .15884(13) .0533(8) Uani d . 1 . C H26A .2323(4) .8810(2) .18218(13) .080 Uiso d R 1 . H H26B .2611(4) .8314(2) .12236(13) .080 Uiso d R 1 . H H26C .1275(4) .7901(2) .15356(13) .080 Uiso d R 1 . H C27 .2037(3) .4891(2) .01770(11) .0439(7) Uani d . 1 . C H27A .1392(3) .5510(2) .00898(11) .053 Uiso d R 1 . H H27B .1464(3) .4218(2) .01571(11) .053 Uiso d R 1 . H C28 .3097(4) .4845(3) -.02724(12) .0526(8) Uani d . 1 . C H28A .3703(4) .4196(3) -.02063(12) .063 Uiso d R 1 . H H28B .3708(4) .5497(3) -.02454(12) .063 Uiso d R 1 . H C29 .2317(5) .4769(3) -.08716(14) .0787(12) Uani d . 1 . C H29A .3023(5) .4732(3) -.11481(14) .118 Uiso d R 1 . H H29B .1719(5) .4110(3) -.09020(14) .118 Uiso d R 1 . H H29C .1723(5) .5423(3) -.09415(14) .118 Uiso d R 1 . H C30 .8737(3) .2292(3) .16454(11) .0449(7) Uani d . 1 . C H30A .9734(3) .2308(3) .17951(11) .067 Uiso d R 1 . H H30B .8282(3) .2990(3) .17295(11) .067 Uiso d R 1 . H H30C .8246(3) .1687(3) .18179(11) .067 Uiso d R 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 O1 .0408(9) .0358(9) .0187(8) -.0055(7) -.0014(7) .0010(7) O2 .0387(10) .0697(13) .0257(9) .0026(9) -.0011(7) -.0147(9) O3 .0401(10) .0473(11) .0308(9) .0022(8) .0034(7) -.0163(8) O4 .0643(12) .0218(9) .0362(10) .0036(8) -.0033(9) -.0044(7) O5 .0529(11) .0340(9) .0249(9) .0050(8) -.0082(8) -.0093(7) O6 .0574(11) .0250(9) .0338(9) -.0030(8) -.0017(8) .0050(7) O7 .0501(10) .0395(10) .0342(10) -.0028(8) -.0038(8) -.0146(8) C1 .0438(14) .0351(13) .0193(11) -.0002(10) .0001(10) -.0081(9) C2 .0390(13) .0333(12) .0248(12) -.0006(10) -.0015(10) -.0049(10) C3 .0458(14) .0289(12) .0229(11) .0032(10) .0048(10) -.0034(9) C4 .0482(15) .048(2) .0245(12) .0001(12) -.0002(11) -.0150(11) C5 .0424(14) .0460(15) .0252(13) -.0018(11) -.0031(11) -.0105(11) C6 .0400(13) .0231(11) .0198(11) -.0006(9) .0005(9) -.0014(8) C7 .0376(12) .0271(12) .0186(11) .0011(10) -.0035(9) -.0026(9) C8 .0376(12) .0263(12) .0211(11) -.0001(9) -.0001(9) -.0012(9) C9 .0464(14) .0310(12) .0228(12) .0024(11) -.0030(10) .0019(10) C10 .059(2) .0228(12) .0300(13) .0030(11) -.0043(12) .0045(10) C11 .0454(14) .0242(12) .0284(12) -.0019(10) .0021(10) -.0007(9) C12 .0398(13) .0291(12) .0219(11) -.0013(10) -.0033(9) -.0037(9) C13 .0359(12) .0247(11) .0202(11) -.0008(9) -.0001(9) -.0012(9) C14 .0385(12) .0275(12) .0169(10) .0028(10) .0033(9) -.0018(9) C15 .0413(13) .0280(12) .0218(11) -.0009(10) .0005(10) -.0036(9) C16 .0402(13) .0363(13) .0221(11) .0011(10) .0005(10) -.0013(10) C17 .0481(14) .0317(13) .0217(11) .0080(11) .0006(10) .0048(9) C18 .0440(13) .0270(12) .0226(11) .0003(10) .0047(10) -.0020(9) C19 .0362(12) .0288(12) .0183(11) .0007(9) -.0005(9) -.0029(9) C20 .0378(12) .0294(12) .0184(11) .0008(10) -.0048(9) -.0030(9) C21 .0448(14) .0306(13) .0280(12) -.0034(11) .0010(10) -.0034(10) C22 .058(2) .0292(13) .043(2) .0038(12) .0040(13) .0098(11) C23 .048(2) .049(2) .0328(14) -.0009(13) -.0086(12) .0065(12) C24A .063(3) .050(3) .047(2) -.008(2) -.023(2) .002(2) C24B .078(10) .061(10) .028(7) -.020(8) -.010(7) .000(6) C25 .118(4) .088(3) .052(2) .001(3) -.014(2) -.030(2) C26 .090(2) .0298(14) .040(2) .0119(14) .002(2) .0015(12) C27 .064(2) .0336(14) .0319(14) .0041(12) -.0122(12) .0018(11) C28 .076(2) .048(2) .0326(15) -.0029(15) -.0041(14) .0038(12) C29 .132(4) .074(2) .027(2) -.024(2) -.012(2) .001(2) C30 .0433(14) .066(2) .0243(13) .0009(13) -.0046(11) -.0068(12) 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 O1 C19 . 1.375(3) yes O1 C20 . 1.447(3) yes O2 C2 . 1.366(3) no O2 C30 . 1.420(3) no O3 C3 . 1.364(3) no O4 C11 . 1.374(3) no O4 C26 . 1.422(3) no O5 C12 . 1.375(3) no O6 C18 . 1.365(3) no O6 C22 . 1.427(3) no O7 C21 . 1.426(3) no C1 C2 . 1.378(4) no C1 C6 . 1.389(3) no C2 C3 . 1.400(3) no C3 C4 . 1.370(4) no C4 C5 . 1.387(4) no C5 C6 . 1.396(3) no C6 C7 . 1.543(3) no C7 C8 . 1.527(3) yes C7 C20 . 1.535(3) yes C8 C9 . 1.401(3) no C8 C13 . 1.425(3) yes C9 C10 . 1.399(3) no C9 C27 . 1.526(3) no C10 C11 . 1.376(3) no C11 C12 . 1.390(3) no C12 C13 . 1.396(3) no C13 C14 . 1.485(3) yes C14 C19 . 1.391(3) yes C14 C15 . 1.408(3) no C15 C16 . 1.390(3) no C16 C17 . 1.393(4) no C16 C23 . 1.505(4) no C17 C18 . 1.380(4) no C18 C19 . 1.408(3) no C20 C21 . 1.518(3) no C23 C24B . 1.470(14) no C23 C24A . 1.530(5) no C24A C25 . 1.477(6) no C24B C25 . 1.46(2) no C27 C28 . 1.501(4) no C28 C29 . 1.531(4) no _cod_database_code 2007313