data_2007300
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  863
_journal_page_last  867
_publ_section_title
;
Nitro Derivatives of 3-Acetamidobenzyl Acetate
;
loop_
_publ_author_name
  'Mazurek, Jaros\/law '
  'Lis, Tadeusz '
  'Rusek, Grzegorz '
  'Krajewski, Krzysztof'
_chemical_name_common  '3-acetamido-2-nitrobenzyl acetate'
_chemical_formula_moiety  'C11 H12 N2 O5'
_chemical_formula_sum  'C11 H12 N2 O5'
_chemical_formula_weight  252.23
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  4.851(4)
_cell_length_b  6.288(5)
_cell_length_c  9.781(8)
_cell_angle_alpha  99.96(7)
_cell_angle_beta  101.26(7)
_cell_angle_gamma  91.04(7)
_cell_volume  287.8(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  150.0(10)
_exptl_crystal_density_diffrn  1.455(2)
_exptl_crystal_density_meas  '1.42 Mg m^-3^ (at room temperature)'
_diffrn_ambient_temperature  150(2)
_refine_ls_R_factor_obs  .0371
_refine_ls_wR_factor_obs  .0971
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  .1643(3)  .2000(3)  .4239(2)  .0279(4) Uani d . 1 . O
  O2  .6000(3)  .1600(3)  .5162(2)  .0262(4) Uani d . 1 . O
  O3  .1074(3)  .2308(3)  .0000(2)  .0245(3) Uani d . 1 . O
  O4  .4794(4)  .0262(4)  -.0035(2)  .0345(4) Uani d . 1 . O
  O5  .4286(3)  .5927(3)  .6673(2)  .0246(3) Uani d . 1 . O
  N1  .8385(3)  .5870(3)  .5893(2)  .0188(3) Uani d . 1 . N
  N2  .4167(4)  .2472(3)  .4435(2)  .0188(3) Uani d . 1 . N
  C1  .3774(4)  .4088(3)  .2295(2)  .0187(4) Uani d . 1 . C
  C2  .5043(4)  .4149(3)  .3713(2)  .0171(4) Uani d . 1 . C
  C3  .7154(4)  .5709(3)  .4447(2)  .0181(4) Uani d . 1 . C
  C4  .8083(4)  .7214(4)  .3721(3)  .0232(4) Uani d . 1 . C
  C5  .6862(5)  .7167(4)  .2311(3)  .0266(4) Uani d . 1 . C
  C6  .4729(5)  .5638(4)  .1612(3)  .0245(4) Uani d . 1 . C
  C7  .1491(4)  .2397(4)  .1507(2)  .0225(4) Uani d . 1 . C
  C8  .2902(4)  .1157(3)  -.0660(2)  .0225(4) Uani d . 1 . C
  C9  .2290(6)  .1198(4)  -.2213(3)  .0327(5) Uani d . 1 . C
  C10  .6875(4)  .6043(3)  .6928(2)  .0179(4) Uani d . 1 . C
  C11  .8560(4)  .6381(4)  .8417(3)  .0244(4) Uani d . 1 . C
  H1 1.023(7)  .607(5)  .611(4)  .019(7) Uiso d . 1 . H
  H4  .939(8)  .818(6)  .419(4)  .024(7) Uiso d . 1 . H
  H5  .747(8)  .831(7)  .186(4)  .033(8) Uiso d . 1 . H
  H6  .391(7)  .546(6)  .064(4)  .029(8) Uiso d . 1 . H
  H71  .193(6)  .105(5)  .169(3)  .010(6) Uiso d . 1 . H
  H72  -.036(6)  .268(5)  .175(4)  .018(6) Uiso d . 1 . H
  H91  .032(14)  .103(12)  -.253(7)  .087(18) Uiso d . 1 . H
  H92  .263(8)  .240(7)  -.236(4)  .033(9) Uiso d . 1 . H
  H93  .308(11)  -.010(9)  -.286(6)  .057(12) Uiso d . 1 . H
  H11  .815(9)  .527(7)  .890(5)  .039(9) Uiso d . 1 . H
  H12  .799(7)  .761(6)  .888(4)  .028(8) Uiso d . 1 . H
  H13 1.064(7)  .645(6)  .848(4)  .022(7) 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  .0193(7)  .0352(8)  .0300(8)  -.0089(6)  .0057(6)  .0087(6)
  O2  .0262(7)  .0271(7)  .0284(7)  .0041(6)  .0051(6)  .0138(6)
  O3  .0222(7)  .0296(8)  .0192(7)  .0014(6)  -.0019(5)  .0046(6)
  O4  .0343(9)  .0409(9)  .0304(8)  .0137(7)  .0066(7)  .0107(7)
  O5  .0130(6)  .0332(8)  .0267(7)  -.0002(5)  .0037(5)  .0035(6)
  N1  .0113(7)  .0259(8)  .0190(7)  -.0010(6)  .0017(5)  .0052(6)
  N2  .0193(7)  .0192(7)  .0192(7)  -.0016(5)  .0060(6)  .0051(6)
  C1  .0146(8)  .0218(8)  .0197(8)  .0001(6)  .0020(6)  .0053(7)
  C2  .0133(7)  .0203(8)  .0183(8)  -.0012(6)  .0033(6)  .0057(6)
  C3  .0131(7)  .0230(9)  .0186(8)  -.0005(6)  .0024(6)  .0056(7)
  C4  .0209(9)  .0231(9)  .0254(9)  -.0059(7)  .0029(7)  .0068(7)
  C5  .0297(10)  .0247(9)  .0271(10)  -.0038(7)  .0047(8)  .0114(8)
  C6  .0256(9)  .0269(10)  .0213(8)  -.0011(7)  .0012(7)  .0097(8)
  C7  .0185(8)  .0292(9)  .0180(8)  -.0040(7)  .0006(6)  .0036(7)
  C8  .0253(9)  .0208(8)  .0210(9)  -.0026(7)  .0031(7)  .0045(7)
  C9  .0472(14)  .0310(11)  .0207(9)  .0008(10)  .0057(9)  .0083(8)
  C10  .0149(8)  .0190(8)  .0193(8)  .0013(6)  .0028(6)  .0030(6)
  C11  .0190(8)  .0343(10)  .0189(8)  .0018(7)  .0009(6)  .0058(8)
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 . 1.224(2) no
  O2 N2 . 1.226(2) no
  O3 C8 . 1.346(3) no
  O3 C7 . 1.439(3) no
  O4 C8 . 1.205(3) no
  O5 C10 . 1.230(2) no
  N1 C10 . 1.352(2) no
  N1 C3 . 1.409(2) no
  N2 C2 . 1.467(2) no
  C1 C6 . 1.393(3) no
  C1 C2 . 1.397(2) no
  C1 C7 . 1.514(3) no
  C2 C3 . 1.400(3) no
  C3 C4 . 1.394(2) no
  C4 C5 . 1.386(3) no
  C5 C6 . 1.387(3) no
  C8 C9 . 1.495(3) no
  C10 C11 . 1.502(3) no
  N1 H1 .  .88(4) no
  C4 H4 .  .87(4) no
  C5 H5 .  .98(4) no
  C6 H6 .  .95(4) no
  C7 H71 .  .91(3) no
  C7 H72 .  .99(3) no
  C9 H91 .  .94(7) no
  C9 H92 .  .81(4) no
  C9 H93 . 1.06(6) no
  C11 H11 .  .95(4) no
  C11 H12 .  .90(4) no
  C11 H13 . 1.00(4) no