#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007301.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2007301 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 863 _journal_page_last 867 _publ_section_title ; Nitro Derivatives of 3-Acetamidobenzyl Acetate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Mazurek, Jaros\/law ' 'Lis, Tadeusz ' 'Rusek, Grzegorz ' 'Krajewski, Krzysztof' _chemical_formula_moiety 'C11 H12 N2 O5' _chemical_formula_sum 'C11 H12 N2 O5' _chemical_formula_weight 252.23 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' _cell_length_a 4.874(7) _cell_length_b 17.833(16) _cell_length_c 13.277(15) _cell_angle_alpha 90. _cell_angle_beta 92.35(10) _cell_angle_gamma 90. _cell_volume 1153(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.453(2) _exptl_crystal_density_meas '1.40 (at room temperature)' _diffrn_ambient_temperature 100(2) _refine_ls_R_factor_obs .0426 _refine_ls_wR_factor_obs .1095 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .3160(5) .57916(11) .3571(2) .0248(6) Uani d . 1 . O O2 .6465(5) .50478(11) .4034(2) .0218(5) Uani d . 1 . O O3 .3488(4) .80599(10) .3784(2) .0189(5) Uani d . 1 . O O4 -.0089(5) .79816(12) .2684(2) .0230(5) Uani d . 1 . O O5 .9608(5) .89656(11) .5660(2) .0241(6) Uani d . 1 . O N1 1.1119(5) .78452(13) .6294(2) .0157(5) Uani d . 1 . N N2 .5309(5) .56608(13) .4053(2) .0170(5) Uani d . 1 . N C1 .5861(6) .70107(15) .4516(2) .0132(6) Uani d . 1 . C C2 .7343(6) .75441(16) .5078(3) .0150(6) Uani d . 1 . C C3 .9464(6) .73323(15) .5759(2) .0144(6) Uani d . 1 . C C4 1.0049(6) .65692(16) .5912(3) .0166(6) Uani d . 1 . C C5 .8635(6) .60383(16) .5364(3) .0159(6) Uani d . 1 . C C6 .6601(6) .62591(16) .4657(2) .0141(6) Uani d . 1 . C C7 .3615(6) .72547(14) .3773(3) .0145(6) Uani d . 1 . C C8 .1467(6) .83580(16) .3192(3) .0187(6) Uani d . 1 . C C9 .1473(9) .9193(2) .3247(3) .0305(9) Uani d . 1 . C C10 1.1205(6) .86103(15) .6203(3) .0169(6) Uani d . 1 . C C11 1.3474(7) .8978(2) .6827(3) .0228(7) Uani d . 1 . C H1 1.222(8) .766(2) .673(3) .019(9) Uiso d . 1 . H H2 .694(7) .805(2) .500(3) .014(8) Uiso d . 1 . H H4 1.144(7) .646(2) .642(3) .019(9) Uiso d . 1 . H H5 .899(7) .553(2) .538(3) .019(9) Uiso d . 1 . H H71 .414(7) .708(2) .312(3) .011(8) Uiso d . 1 . H H72 .191(8) .707(2) .394(3) .022(9) Uiso d . 1 . H H91 .062(9) .938(3) .273(4) .038(12) Uiso d . 1 . H H92 .071(10) .937(3) .383(4) .045(13) Uiso d . 1 . H H93 .314(13) .940(4) .341(5) .080(18) Uiso d . 1 . H H11 1.386(7) .873(2) .740(3) .022(10) Uiso d . 1 . H H12 1.506(9) .905(3) .629(4) .043(12) Uiso d . 1 . H H13 1.283(7) .948(2) .705(3) .018(9) Uiso d . 1 . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0213(12) 0.0203(11) 0.0315(13) 0.0035(9) -0.0135(10) -0.0041(9) O2 0.0215(11) 0.0143(10) 0.0291(12) 0.0033(9) -0.0060(9) -0.0028(9) O3 0.0174(11) 0.0130(9) 0.0253(11) 0.0022(9) -0.0127(9) 0.0020(9) O4 0.0207(11) 0.0236(11) 0.0236(12) 0.0012(9) -0.0111(9) 0.0029(9) O5 0.0210(12) 0.0185(11) 0.0320(12) 0.0004(9) -0.0080(10) 0.0009(10) N1 0.0127(12) 0.0158(12) 0.0181(12) 0.0000(9) -0.0059(10) -0.0006(9) N2 0.0153(12) 0.0153(11) 0.0200(12) 0.0017(10) -0.0044(10) -0.0039(10) C1 0.0099(12) 0.0161(13) 0.0134(12) 0.0011(11) -0.0019(10) -0.0004(11) C2 0.0122(13) 0.0146(13) 0.0180(14) 0.0019(11) -0.0022(11) 0.0006(11) C3 0.0107(13) 0.0183(14) 0.0141(13) -0.0006(11) 0.0003(11) -0.0027(11) C4 0.0137(13) 0.0181(13) 0.0176(14) 0.0014(11) -0.0056(12) -0.0001(11) C5 0.0133(13) 0.0139(14) 0.0203(14) 0.0023(11) -0.0016(11) 0.0013(11) C6 0.0119(13) 0.0155(13) 0.0146(14) -0.0006(10) -0.0032(11) -0.0033(10) C7 0.0152(14) 0.0101(11) 0.0179(14) 0.0020(11) -0.0030(11) 0.0006(11) C8 0.0186(14) 0.0174(14) 0.0197(14) 0.0058(11) -0.0045(12) 0.0031(11) C9 0.041(3) 0.0169(15) 0.0320(19) 0.0059(15) -0.0155(17) 0.0037(14) C10 0.0146(14) 0.0185(14) 0.0174(15) -0.0019(11) -0.0005(11) -0.0020(11) C11 0.0190(15) 0.0207(16) 0.0279(17) -0.0030(13) -0.0077(13) -0.0065(14) Table 4. Selected interatomic bond (\%A), distances angles (\%) and torsion with (\%) angles e.s.d.'s in parentheses for (II). acetate 3-acetamido-6-nitrobenzyl loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 N2 . 1.227(3) no O2 N2 . 1.230(3) no O3 C8 . 1.344(4) no O3 C7 . 1.437(4) no O4 C8 . 1.199(4) no O5 C10 . 1.217(4) no N1 C10 . 1.370(4) no N1 C3 . 1.395(4) no N2 C6 . 1.462(4) no C1 C2 . 1.392(4) no C1 C6 . 1.398(4) no C1 C7 . 1.507(4) no C2 C3 . 1.397(4) no C3 C4 . 1.403(4) no C4 C5 . 1.364(4) no C5 C6 . 1.394(4) no C8 C9 . 1.491(4) no C10 C11 . 1.505(4) no N1 H1 . .85(4) no C2 H2 . .93(4) no C4 H4 . .96(4) no C5 H5 . .93(4) no C7 H71 . .97(4) no C7 H72 . .93(4) no C9 H91 . .85(5) no C9 H92 . .92(5) no C9 H93 . .91(6) no C11 H11 . .89(4) no C11 H12 . 1.08(5) no C11 H13 . .99(4) no