####################################################################### # # 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_JAVCEO02 _audit_creation_date 2008-05-01 _database_code_depnum_ccdc_archive 'CCDC 658143' _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 1.304 _exptl_crystal_density_diffrn 1.304 #These two values have been output from a single CSD field. _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_gt 0.0373 _diffrn_radiation_probe x-ray _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 1/2-x,1/2+y,z 4 1/2+x,1/2-y,z 5 x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/2-x,y,1/2+z 8 1/2+x,-y,1/2+z _cell_length_a 15.4037(3) _cell_length_b 13.4121(2) _cell_length_c 13.2831(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2744.23 _exptl_crystal_colour yellow _exptl_crystal_description block _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 0.04134(13) 0.19678(14) -0.13174(15) O2 O -0.03579(14) 0.28559(14) -0.02862(16) O3 O 0.23222(10) -0.22344(11) 0.71674(13) N1 N 0.01579(13) 0.21716(14) -0.04648(15) C1 C 0.04695(14) 0.15749(17) 0.03826(16) C2 C 0.02887(14) 0.18914(16) 0.13544(18) H1 H -0.0067 0.2576 0.1486 C3 C 0.05713(14) 0.13159(16) 0.21496(17) H2 H 0.0438 0.1556 0.2913 C4 C 0.10294(14) 0.04234(16) 0.19873(16) C5 C 0.12066(15) 0.01371(16) 0.09870(17) H3 H 0.1564 -0.0544 0.0846 C6 C 0.09315(14) 0.07121(16) 0.01809(18) H4 H 0.1074 0.0492 -0.0586 C7 C 0.13304(15) -0.02142(17) 0.28120(17) H5 H 0.1670 -0.0893 0.2614 C8 C 0.12167(15) -0.00205(17) 0.37937(17) H6 H 0.0864 0.0652 0.3983 C9 C 0.15267(14) -0.06362(16) 0.46371(16) C10 C 0.12789(14) -0.03715(18) 0.56191(16) H7 H 0.0871 0.0277 0.5726 C11 C 0.15394(14) -0.09133(17) 0.64591(17) C12 C 0.20782(14) -0.17457(16) 0.63134(16) C13 C 0.23404(14) -0.20181(15) 0.53438(17) H8 H 0.2758 -0.2659 0.5237 C14 C 0.20651(14) -0.14670(16) 0.45158(16) H9 H 0.2271 -0.1684 0.3768 C15 C 0.12558(16) -0.06226(18) 0.75046(18) H10 H 0.0837 0.0025 0.7463 H11 H 0.1821 -0.0448 0.7956 H12 H 0.0905 -0.1236 0.7846 C16 C 0.28958(16) -0.30680(17) 0.7065(2) H13 H 0.2585 -0.3641 0.6618 H14 H 0.3048 -0.3363 0.7803 H15 H 0.3488 -0.2831 0.6697 #END