#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010277.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_2010277
loop_
_publ_author_name
'Spek, Anthony L.'
'Steen, Fred H. van der'
'Jastrzebski, Johann T.B.H.'
'Koten, Gerard van'
_publ_section_title
;
trans-3-Amino-1-methyl-4-phenyl-2-azetidinone, C~10~H~12~N~2~O
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1933
_journal_page_last               1935
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H12 N2 O'
_chemical_formula_sum            'C10 H12 N2 O'
_chemical_formula_weight         176.22
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9478(5)
_cell_length_b                   6.7797(3)
_cell_length_c                   24.3482(11)
_cell_measurement_temperature    293
_cell_volume                     981.82(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.192
_refine_ls_R_factor_obs          0.0391
_refine_ls_wR_factor_obs         0.0971
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010277
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
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
O 0.0611(10) 0.0692(10) 0.1062(13) -0.0200(9) -0.0001(9) -0.0222(9)
N1 0.0732(12) 0.0327(8) 0.0618(10) -0.0004(8) 0.0030(10) -0.0024(7)
N2 0.0683(12) 0.0479(10) 0.0566(10) 0.0058(10) -0.0042(10) 0.0035(9)
C1 0.0443(11) 0.0434(10) 0.0523(11) 0.0034(9) 0.0053(9) -0.0033(9)
C2 0.0455(11) 0.0383(9) 0.0530(10) 0.0023(9) 0.0011(9) -0.0057(8)
C3 0.0521(12) 0.0483(10) 0.0608(12) -0.0032(10) 0.0066(11) -0.0116(10)
C4 0.143(3) 0.0425(12) 0.090(2) 0.014(2) 0.011(2) 0.0085(12)
C5 0.0429(10) 0.0425(9) 0.0480(10) 0.0058(9) -0.0005(9) 0.0021(8)
C6 0.0472(11) 0.0681(12) 0.0661(14) 0.0034(11) -0.0003(11) -0.0037(11)
C7 0.063(2) 0.0758(15) 0.087(2) -0.0085(14) -0.0151(14) -0.0150(13)
C8 0.098(2) 0.0701(15) 0.0630(15) 0.012(2) -0.019(2) -0.0159(13)
C9 0.089(2) 0.0742(15) 0.0538(14) 0.005(2) 0.0130(14) -0.0051(12)
C10 0.0582(13) 0.0593(12) 0.0542(12) -0.0032(11) 0.0071(11) -0.0021(10)
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_occupancy
O -0.2795(3) 0.2702(2) 0.04019(8) 0.0788(6) Uani 1.000
N1 0.0561(3) 0.2792(2) 0.09043(7) 0.0559(6) Uani 1.000
N2 0.0553(4) 0.6317(3) -0.00017(8) 0.0576(6) Uani 1.000
C1 0.2000(3) 0.4537(3) 0.08565(8) 0.0467(6) Uani 1.000
C2 0.0040(3) 0.5489(3) 0.05266(8) 0.0456(6) Uani 1.000
C3 -0.1093(4) 0.3464(3) 0.05810(8) 0.0537(7) Uani 1.000
C4 0.1067(9) 0.0819(4) 0.1088(2) 0.0918(13) Uani 1.000
C5 0.2648(3) 0.5514(3) 0.13878(7) 0.0445(6) Uani 1.000
C6 0.4654(4) 0.6515(4) 0.14308(10) 0.0605(7) Uani 1.000
C7 0.5196(5) 0.7528(4) 0.19060(11) 0.0753(11) Uani 1.000
C8 0.3755(5) 0.7536(4) 0.23415(11) 0.0770(10) Uani 1.000
C9 0.1764(5) 0.6543(4) 0.23043(10) 0.0723(10) Uani 1.000
C10 0.1201(4) 0.5529(3) 0.18318(8) 0.0572(7) Uani 1.000
H1 0.340(3) 0.439(3) 0.0633(7) 0.037(4) Uiso 1.000
H2 -0.072(3) 0.650(3) 0.0759(7) 0.039(4) Uiso 1.000
H2A -0.078(5) 0.689(4) -0.0113(10) 0.087(8) Uiso 1.000
H2B 0.111(4) 0.543(4) -0.0222(9) 0.066(7) Uiso 1.000
H4A 0.192(7) 0.017(6) 0.0835(14) 0.131(13) Uiso 1.000
H4B -0.031(8) 0.017(8) 0.1179(17) 0.17(2) Uiso 1.000
H4C 0.186(8) 0.082(6) 0.1406(17) 0.152(17) Uiso 1.000
H6 0.574(4) 0.652(4) 0.1129(9) 0.075(7) Uiso 1.000
H7 0.660(5) 0.810(4) 0.1939(10) 0.082(8) Uiso 1.000
H8A 0.416(5) 0.829(4) 0.2664(10) 0.091(8) Uiso 1.000
H9 0.080(5) 0.656(4) 0.2574(11) 0.086(8) Uiso 1.000
H10 -0.022(5) 0.493(4) 0.1787(9) 0.065(6) Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O C3 . . 1.217(3) yes
N1 C1 . . 1.465(2) yes
N1 C3 . . 1.340(3) yes
N1 C4 . . 1.442(3) yes
N2 C2 . . 1.436(3) yes
C1 C2 . . 1.556(3) yes
C1 C5 . . 1.504(3) yes
C2 C3 . . 1.535(3) yes
C5 C6 . . 1.377(3) no
C5 C10 . . 1.382(3) no
C6 C7 . . 1.384(4) no
C7 C8 . . 1.363(4) no
C8 C9 . . 1.365(4) no
C9 C10 . . 1.381(3) no
N2 H2A . . 0.92(3) no
N2 H2B . . 0.87(2) no
C1 H1 . . 1.000(18) no
C2 H2 . . 0.997(19) no
C4 H4A . . 0.91(4) no
C4 H4B . . 0.96(5) no
C4 H4C . . 0.91(4) no
C6 H6 . . 0.98(2) no
C7 H7 . . 0.92(3) no
C8 H8A . . 0.97(3) no
C9 H9 . . 0.87(3) no
C10 H10 . . 0.94(3) no