data_2011094
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  848
_journal_page_last  849
_publ_section_title
;
(3R*,4R*)-3-isopropyl-4-phenylazetidin-2-one at 150 K
;
loop_
_publ_author_name
  'Gerkin, Roger E.'
_chemical_formula_moiety  'C12 H15 N O'
_chemical_formula_sum  'C12 H15 N O'
_chemical_formula_weight  189.26
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2+x,1/2+y,  +z'
  '  -x,  +y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2-x,1/2-y,  -z'
  '  +x,  -y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  14.7505(9)
_cell_length_b  5.7579(3)
_cell_length_c  24.941(2)
_cell_angle_alpha  90
_cell_angle_beta  104.358(3)
_cell_angle_gamma  90
_cell_volume  2052.1(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.225
_diffrn_ambient_temperature  150
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  O1  .87910(5)  .20010(10)
  .50009(3)  .0313(2) Uani d ? . 1.000
  N1  .77489(7)  .4964(2)  .46092(4)  .0266(3) Uani d ? . 1.000
  C2  .85478(7)  .3726(2)  .47157(5)  .0230(3) Uani d ? . 1.000
  C3  .89852(7)  .5274(2)  .43507(4)  .0208(3) Uani d ? . 1.000
  C4  .80078(7)  .6567(2)  .42141(5)  .0224(3) Uani d ? . 1.000
  C5  .93459(7)  .4136(2)  .38913(5)  .0221(3) Uani d ? . 1.000
  C6  .97190(8)  .5957(2)  .35574(5)  .0302(3) Uani d ? . 1.000
  C7 1.01075(8)  .2369(2)  .41319(5)  .0329(4) Uani d ? . 1.000
  C8  .73939(7)  .6457(2)  .36348(5)  .0204(3) Uani d ? . 1.000
  C9  .73679(7)  .8322(2)  .32743(5)  .0259(3) Uani d ? . 1.000
  C10  .68042(8)  .8270(2)  .27411(5)  .0283(3) Uani d ? . 1.000
  C11  .62459(7)  .6358(2)  .25584(5)  .0276(3) Uani d ? . 1.000
  C12  .62679(7)  .4490(2)  .29104(5)  .0266(3) Uani d ? . 1.000
  C13  .68382(7)  .4534(2)  .34422(5)  .0234(3) Uani d ? . 1.000
  H1  .7210(8)  .465(2)  .4691(5)  .041(4) Uiso d ? . 1.000
  H3  .9471  .6263  .4580  .025 Uiso c C3 . 1.000
  H4  .8070  .8163  .4355  .027 Uiso c C4 . 1.000
  H5  .8824  .3322  .3642  .026 Uiso c C5 . 1.000
  H6B  .9217  .7043  .3390  .036 Uiso c C6 . 1.000
  H6C 1.0234  .6809  .3802  .036 Uiso c C6 . 1.000
  H6A  .9946  .5191  .3265  .036 Uiso c C6 . 1.000
  H7A 1.0308  .1598  .3830  .039 Uiso c C7 . 1.000
  H7B 1.0643  .3163  .4374  .039 Uiso c C7 . 1.000
  H7C  .9861  .1209  .4346  .039 Uiso c C7 . 1.000
  H9  .7756  .9693  .3401  .031 Uiso c C9 . 1.000
  H10  .6800  .9589  .2492  .034 Uiso c C10 . 1.000
  H11  .5838  .6326  .2183  .033 Uiso c C11 . 1.000
  H12  .5877  .3126  .2782  .032 Uiso c C12 . 1.000
  H13  .6851  .3193  .3686  .028 Uiso c C13 . 1.000
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  .0274(4)  .0359(5)  .0316(5)  .0029(4)  .0090(4)  .0126(4)
  N1  .0234(5)  .0345(6)  .0250(6)  .0037(4)  .0120(4)  .0067(4)
  C2  .0219(5)  .0280(6)  .0188(6)  -.0017(5)  .0049(5)  -.0012(5)
  C3  .0193(5)  .0218(6)  .0214(6)  -.0024(4)  .0051(5)  -.0006(5)
  C4  .0255(6)  .0203(6)  .0233(6)  .0001(5)  .0097(5)  -.0001(5)
  C5  .0198(5)  .0244(6)  .0225(6)  -.0036(5)  .0061(5)  -.0028(5)
  C6  .0298(6)  .0339(7)  .0307(7)  -.0047(5)  .0144(6)  -.0012(5)
  C7  .0310(6)  .0346(7)  .0350(8)  .0054(5)  .0119(6)  -.0029(6)
  C8  .0182(5)  .0207(6)  .0244(6)  .0037(4)  .0093(5)  .0003(4)
  C9  .0241(6)  .0207(6)  .0335(7)  -.0007(5)  .0085(5)  .0023(5)
  C10  .0273(6)  .0284(7)  .0299(7)  .0038(5)  .0081(5)  .0086(5)
  C11  .0214(6)  .0357(7)  .0258(7)  .0042(5)  .0059(5)  .0020(5)
  C12  .0216(5)  .0269(6)  .0320(7)  -.0024(5)  .0080(5)  -.0028(5)
  C13  .0216(5)  .0223(6)  .0285(7)  .0012(5)  .0105(5)  .0044(5)
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
  O1 C2 . . 1.2220(10)
  yes
  N1 C2 . . 1.3460(10)
  yes
  N1 C4 . . 1.4680(10)
  yes
  N1 H1 . .  .890(10)
  no
  C2 C3 . . 1.5270(10)
  yes
  C3 C4 . . 1.5830(10)
  yes
  C3 C5 . . 1.5260(10)
  yes
  C3 H3 . .  .98 no
  C4 C8 . . 1.504(2) yes
  C4 H4 . .  .98 no
  C5 C6 . . 1.5240(10)
  no
  C5 C7 . . 1.524(2) no
  C5 H5 . .  .98 no
  C6 H6B . .  .98 no
  C6 H6C . .  .98 no
  C6 H6A . .  .98 no
  C7 H7A . .  .98 no
  C7 H7B . .  .98 no
  C7 H7C . .  .98 no
  C8 C9 . . 1.3950(10)
  no
  C8 C13 . . 1.3900(10)
  no
  C9 C10 . . 1.383(2) no
  C9 H9 . .  .98 no
  C10 C11 . . 1.382(2) no
  C10 H10 . .  .98 no
  C11 C12 . . 1.384(2) no
  C11 H11 . .  .98 no
  C12 C13 . . 1.384(2) no
  C12 H12 . .  .98 no
  C13 H13 . .  .98 no