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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