#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000402.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000402 loop_ _publ_author_name 'Tinant, B.' 'Declercq, J.-P.' 'Weiler, J.' 'Soumillon, J. P.' 'Motte, F.' 'Vanhulle, S.' _publ_section_title ; (Z)-\a,\b-Dimethoxystilbene ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2250 _journal_page_last 2251 _journal_paper_doi 10.1107/S0108270192003950 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C16 H16 O2' _chemical_formula_weight 240.30 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.5690(10) _cell_length_b 9.3080(10) _cell_length_c 18.502(2) _cell_volume 1303.5(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.639 _exptl_crystal_density_diffrn 1.22 _exptl_crystal_F_000 512 _[local]_cod_data_source_file ha0102.cif _[local]_cod_data_source_block ha0102a _[local]_cod_cif_authors_sg_H-M 'P 2 1 2 1 2 1' _cod_database_code 2000402 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .1986(3) .9419(2) .64470(10) .0450(10) C2 .1948(3) .9418(2) .71650(10) .0460(10) O3 .0720(2) .8622(2) .60790(10) .0600(10) C4 -.0655(4) .9461(3) .5772(2) .0720(10) O5 .0451(2) .8896(2) .75030(10) .0630(10) C6 .0721(4) .7766(3) .8005(2) .0640(10) C7 .3293(3) 1.0145(2) .59750(10) .0440(10) C8 .4049(3) 1.1467(2) .61520(10) .0500(10) C9 .5253(4) 1.2126(3) .5702(2) .0650(10) C10 .5722(4) 1.1462(4) .5054(2) .0770(10) C11 .4971(5) 1.0184(5) .48620(10) .0800(10) C12 .3749(4) .9509(3) .53180(10) .0630(10) C13 .3338(3) .9988(2) .76550(10) .0430(10) C14 .2889(3) 1.0910(3) .82220(10) .0520(10) C15 .4181(4) 1.1414(3) .86840(10) .0600(10) C16 .5920(4) 1.1029(3) .85940(10) .0590(10) C17 .6371(3) 1.0114(3) .80320(10) .0560(10) C18 .5089(3) .9590(2) .75700(10) .0480(10) H4A -.1577(4) .8766(3) .5496(2) ? H4B -.0096 1.0213(3) .5391(2) ? H4C -.1335(4) 1.0041(3) .6193(2) ? H6A -.0531(4) .7451(3) .8236(2) ? H6B .1595(4) .8124(3) .8429(2) ? H6C .1304(4) .6859(3) .7730(2) ? H8 .3690(3) 1.1982(3) .66540(10) ? H9 .5819(4) 1.3152(3) .5846(2) ? H10 .6684(4) 1.1960(4) .4703(2) ? H11 .5324(5) .9686(5) .43550(10) ? H12 .3168(4) .8495(3) .51630(10) ? H14 .1530(3) 1.1229(3) .82990(10) ? H15 .3818(4) 1.2120(3) .91230(10) ? H16 .6919(4) 1.1440(3) .89550(10) ? H17 .7734(3) .9806(3) .79570(10) ? H18 .5453(3) .8864(2) .71390(10) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O3 C1 C2 118.3(2) C7 C1 C2 127.1(2) C7 C1 O3 114.5(2) O5 C2 C1 118.0(2) C13 C2 C1 126.5(2) C13 C2 O5 115.4(2) C4 O3 C1 114.1(2) C6 O5 C2 116.1(2) C8 C7 C1 122.5(2) C12 C7 C1 119.0(2) C12 C7 C8 118.5(2) C9 C8 C7 121.5(2) C10 C9 C8 119.3(3) C11 C10 C9 120.2(3) C12 C11 C10 120.7(3) C11 C12 C7 119.8(3) C14 C13 C2 120.3(2) C18 C13 C2 120.8(2) C18 C13 C14 118.9(2) C15 C14 C13 120.0(2) C16 C15 C14 121.0(2) C17 C16 C15 119.2(2) C18 C17 C16 120.5(2) C17 C18 C13 120.4(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C2 C1 1.328(3) O3 C1 1.390(2) C7 C1 1.483(3) O5 C2 1.382(3) C13 C2 1.487(3) C4 O3 1.420(3) C6 O5 1.418(3) C8 C7 1.386(3) C12 C7 1.396(3) C9 C8 1.377(3) C10 C9 1.396(5) C11 C10 1.365(6) C12 C11 1.400(5) C14 C13 1.398(3) C18 C13 1.385(3) C15 C14 1.381(4) C16 C15 1.374(4) C17 C16 1.387(4) C18 C17 1.382(3)