####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2016 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_JAVCEO03 _audit_creation_date 2008-05-01 _database_code_depnum_ccdc_archive 'CCDC 658144' _chemical_formula_moiety 'C16 H15 N1 O3' _chemical_name_systematic 3-Methyl-4-methoxy-4'-nitrostilbene _journal_coden_Cambridge 1350 _journal_volume 10 _journal_year 2008 _journal_page_first 197 _journal_name_full CrystEngComm loop_ _publ_author_name P.Munshi B.W.Skelton J.J.McKinnon M.A.Spackman _chemical_absolute_configuration unk _diffrn_ambient_temperature 100 _exptl_crystal_density_meas 1.338 _exptl_crystal_density_diffrn 1.338 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.043 _refine_ls_wR_factor_gt 0.043 _diffrn_radiation_probe x-ray _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 11.8890(2) _cell_length_b 7.41180(10) _cell_length_c 15.6083(2) _cell_angle_alpha 90 _cell_angle_beta 103.661(2) _cell_angle_gamma 90 _cell_volume 1336.48 _exptl_crystal_colour yellow _exptl_crystal_description Block _cell_formula_units_Z 4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.99719(17) 0.4269(4) 0.54104(13) O2 O 0.89705(17) 0.6410(3) 0.58014(12) O3 O 0.18298(14) 0.5392(2) -0.17027(10) N1 N 0.91358(18) 0.5290(3) 0.52640(14) C1 C 0.8290(2) 0.5167(4) 0.44124(15) C2 C 0.7297(2) 0.6201(4) 0.42725(16) H1 H 0.7132 0.7059 0.4791 C3 C 0.6517(2) 0.6124(4) 0.34604(16) H2 H 0.5736 0.6932 0.3342 C4 C 0.6729(2) 0.5000(3) 0.27850(16) C5 C 0.7742(2) 0.3964(4) 0.29584(16) H3 H 0.7917 0.3092 0.2448 C6 C 0.8527(2) 0.4032(4) 0.37720(16) H4 H 0.9305 0.3218 0.3903 C7 C 0.5959(2) 0.4903(4) 0.19000(16) H5 H 0.6217 0.4009 0.1432 C8 C 0.4972(2) 0.5810(3) 0.16167(16) H6 H 0.4710 0.6705 0.2082 C9 C 0.4211(2) 0.5700(3) 0.07281(15) C10 C 0.3113(2) 0.6511(3) 0.05677(15) H7 H 0.2875 0.7249 0.1097 C11 C 0.2323(2) 0.6405(3) -0.02376(15) C12 C 0.2652(2) 0.5471(3) -0.09230(15) C13 C 0.3744(2) 0.4687(3) -0.07952(16) H8 H 0.3994 0.3996 -0.1333 C14 C 0.4516(2) 0.4796(4) 0.00315(17) H9 H 0.5361 0.4171 0.0133 C15 C 0.1112(2) 0.7144(4) -0.03770(17) H10 H 0.1027 0.7860 0.0209 H11 H 0.0497 0.6042 -0.0507 H12 H 0.0944 0.8059 -0.0933 C16 C 0.2028(2) 0.4194(4) -0.23698(16) H13 H 0.2800 0.4608 -0.2572 H14 H 0.1293 0.4235 -0.2932 H15 H 0.2141 0.2834 -0.2111 O4 O 1.01361(16) 1.0338(3) 0.78236(13) O5 O 0.87838(17) 0.9690(3) 0.84773(12) O6 O 0.17757(14) 1.0797(2) 0.08839(10) N2 N 0.91198(18) 1.0042(3) 0.78147(13) C17 C 0.8322(4) 1.0163(7) 0.6953(3) C18 C 0.7167(4) 0.9650(6) 0.6866(3) H16 H 0.6876 0.9134 0.7426 C19 C 0.6404(3) 0.9815(5) 0.6050(3) H17 H 0.5504 0.9441 0.5969 C20 C 0.6794(4) 1.0467(5) 0.5324(2) C21 C 0.7955(4) 1.0940(5) 0.5443(2) H18 H 0.8266 1.1433 0.4887 C22 C 0.8710(4) 1.0790(6) 0.6251(3) H19 H 0.9609 1.1167 0.6334 C23 C 0.6011(3) 1.0633(5) 0.4434(2) H20 H 0.6358 1.1322 0.3941 C24 C 0.4938(3) 1.0031(5) 0.4176(2) H21 H 0.4591 0.9329 0.4665 C25 C 0.4167(4) 1.0219(5) 0.3292(3) C26 C 0.3000(4) 0.9753(6) 0.3172(3) H22 H 0.2706 0.9191 0.3721 C27 C 0.2214(5) 0.9985(7) 0.2378(3) C28 C 0.2582(5) 1.0643(8) 0.1658(4) C29 C 0.3765(4) 1.1074(6) 0.1746(3) H23 H 0.4065 1.1550 0.1183 C30 C 0.4546(3) 1.0880(6) 0.2569(3) H24 H 0.5446 1.1243 0.2645 C31 C 0.0952(6) 0.9621(9) 0.2266(4) H25 H 0.0466 1.0844 0.2056 H26 H 0.0793 0.9173 0.2887 H27 H 0.0682 0.8581 0.1772 C32 C 0.2116(6) 1.1510(10) 0.0117(4) H28 H 0.2596 1.2750 0.0293 H29 H 0.1350 1.1778 -0.0400 H30 H 0.2655 1.0534 -0.0113 O7? O 1.01361(16) 1.0338(3) 0.78236(13) O8? O 0.87838(17) 0.9690(3) 0.84773(12) O9? O 0.17757(14) 1.0797(2) 0.08839(10) N3? N 0.91198(18) 1.0042(3) 0.78147(13) C33? C 0.8113(10) 1.0059(16) 0.7017(7) C34? C 0.7073(8) 0.9667(13) 0.7091(7) H31? H 0.6912 0.9356 0.7730 C35? C 0.6163(7) 0.9652(11) 0.6331(6) H32? H 0.5302 0.9265 0.6381 C36? C 0.6354(7) 1.0129(11) 0.5514(5) C37? C 0.7484(9) 1.0597(11) 0.5445(5) H33? H 0.7644 1.0999 0.4817 C38? C 0.8384(10) 1.0532(15) 0.6195(7) H34? H 0.9265 1.0828 0.6162 C39? C 0.5358(7) 1.0088(11) 0.4743(5) H35? H 0.4530 0.9694 0.4860 C40? C 0.5387(7) 1.0495(11) 0.3915(5) H36? H 0.6224 1.0908 0.3821 C41? C 0.4433(7) 1.0461(11) 0.3103(6) C42? C 0.3300(9) 0.9995(13) 0.3110(6) H37? H 0.3099 0.9539 0.3716 C43? C 0.2416(11) 1.0113(18) 0.2335(8) C44? C 0.2719(9) 1.0719(15) 0.1567(7) C45? C 0.3832(9) 1.1202(15) 0.1559(7) H38? H 0.4042 1.1679 0.0960 C46? C 0.4657(8) 1.1068(13) 0.2317(6) H39? H 0.5534 1.1450 0.2312 C47? C 0.1161(14) 0.966(3) 0.2342(11) H40? H 0.1148 0.8840 0.2914 H41? H 0.0764 0.8922 0.1749 H42? H 0.0685 1.0896 0.2369 C48? C 0.1952(11) 1.1702(18) 0.0134(8) H43? H 0.2147 1.3107 0.0293 H44? H 0.1177 1.1608 -0.0393 H45? H 0.2669 1.1087 -0.0076 #END