####################################################################### # # 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_JAVCEO04 _audit_creation_date 2008-04-30 _database_code_depnum_ccdc_archive 'CCDC 658145' _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 1.337 _exptl_crystal_density_diffrn 1.337 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0551 _refine_ls_wR_factor_gt 0.0551 _diffrn_radiation_probe x-ray _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,z 8 x,1/2-y,1/2+z _cell_length_a 7.2691(5) _cell_length_b 14.0308(12) _cell_length_c 26.229(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2675.13 _exptl_crystal_colour yellow _exptl_crystal_description prism _cell_formula_units_Z 8 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 1.0760(2) 0.96824(11) 0.69376(6) O2 O 1.1972(2) 0.91043(12) 0.76242(6) O3 O 0.93204(19) 0.12612(10) 0.52127(6) N1 N 1.1176(2) 0.90050(14) 0.72124(8) C1 C 1.0762(3) 0.80442(15) 0.70367(8) C2 C 1.1282(3) 0.72672(15) 0.73348(8) H1 H 1.1933 0.7372 0.7702 C3 C 1.0948(3) 0.63621(16) 0.71514(9) H2 H 1.1321 0.5751 0.7381 C4 C 1.0132(3) 0.62186(15) 0.66727(9) C5 C 0.9572(3) 0.70219(16) 0.63930(9) H3 H 0.8896 0.6927 0.6029 C6 C 0.9873(3) 0.79315(16) 0.65767(8) H4 H 0.9416 0.8547 0.6362 C7 C 0.9962(3) 0.52442(16) 0.64769(9) H5 H 1.0337 0.4673 0.6734 C8 C 0.9388(3) 0.49915(16) 0.60113(9) H6 H 0.8933 0.5559 0.5761 C9 C 0.9317(3) 0.40211(16) 0.58089(9) C10 C 0.9768(3) 0.32114(16) 0.61003(9) H7 H 1.0126 0.3306 0.6498 C11 C 0.9773(3) 0.22984(16) 0.58992(9) C12 C 0.9291(3) 0.21864(16) 0.53831(8) C13 C 0.8823(3) 0.29642(16) 0.50863(9) H8 H 0.8446 0.2868 0.4690 C14 C 0.8839(3) 0.38730(16) 0.53014(9) H9 H 0.8470 0.4479 0.5067 C15 C 1.0253(3) 0.14442(16) 0.62162(9) H10 H 1.0601 0.1671 0.6599 H11 H 1.1419 0.1080 0.6048 H12 H 0.9087 0.0965 0.6231 C16 C 0.9033(3) 0.11152(17) 0.46773(9) H13 H 0.7654 0.1338 0.4576 H14 H 0.9204 0.0367 0.4588 H15 H 1.0025 0.1530 0.4464 #END