data_2200670
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1098
_journal_page_last  o1099
_publ_section_title
;
(-)-(4S)-1-Chloro-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propan-2-one
;
loop_
_publ_author_name
  'Davies, J. E.'
  'Hook, D. F.'
  'Ley, S. V.'
_chemical_formula_moiety  'C8 H13 Cl O3'
_chemical_formula_sum  'C8 H13 Cl O3'
_chemical_formula_iupac  'C8 H13 Cl O3'
_chemical_formula_weight  192.63
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  5.3067(2)
_cell_length_b  9.3552(6)
_cell_length_c  20.0955(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  997.65(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  262(2)
_exptl_crystal_density_diffrn  1.283
_diffrn_ambient_temperature  262(2)
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
  Cl1  .4719(2)  .25154(10)  .35191(4)  .0846(3) Uani d . 1 . Cl
  O1  .6613(3)  .3621(2)  .47839(9)  .0578(5) Uani d . 1 . O
  O2  .2840(3)  .6077(2)  .62195(10)  .0658(6) Uani d . 1 . O
  O3  .5937(3)  .7612(2)  .59906(9)  .0643(5) Uani d . 1 . O
  C1  .3066(5)  .3688(3)  .40549(13)  .0580(7) Uani d . 1 . C
  H1A  .2732(5)  .4575(3)  .38207(13)  .070 Uiso calc R 1 . H
  H1B  .1457(5)  .3262(3)  .41692(13)  .070 Uiso calc R 1 . H
  C2  .4490(5)  .4017(2)  .46865(12)  .0466(6) Uani d . 1 . C
  C3  .3003(5)  .4904(3)  .51726(14)  .0540(6) Uani d . 1 . C
  H3A  .1521(5)  .4372(3)  .53086(14)  .065 Uiso calc R 1 . H
  H3B  .2436(5)  .5768(3)  .49517(14)  .065 Uiso calc R 1 . H
  C4  .4493(5)  .5309(3)  .57829(13)  .0517(7) Uani d . 1 . C
  H4  .5119(5)  .4447(3)  .60049(13)  .062 Uiso calc R 1 . H
  C5  .6644(5)  .6338(3)  .5662(2)  .0669(9) Uani d . 1 . C
  H5A  .8203(5)  .5965(3)  .5845(2)  .080 Uiso calc R 1 . H
  H5B  .6871(5)  .6506(3)  .5190(2)  .080 Uiso calc R 1 . H
  C6  .4203(4)  .7228(3)  .64975(12)  .0503(6) Uani d . 1 . C
  C7  .5548(8)  .6790(5)  .7116(2)  .1027(14) Uani d . 1 . C
  H7A  .676(3)  .6062(19)  .7012(3)  .114(5) Uiso calc R 1 . H
  H7B  .4354(10)  .643(2)  .7432(5)  .114(5) Uiso calc R 1 . H
  H7C  .640(4)  .7603(8)  .7303(6)  .114(5) Uiso calc R 1 . H
  C8  .2398(6)  .8439(3)  .6609(2)  .0746(9) Uani d . 1 . C
  H8A  .156(3)  .8666(17)  .6199(3)  .114(5) Uiso calc R 1 . H
  H8B  .3306(8)  .9261(8)  .6764(11)  .114(5) Uiso calc R 1 . H
  H8C  .117(3)  .8164(10)  .6936(9)  .114(5) Uiso calc R 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
  Cl1  .0960(6)  .1030(7)  .0549(4)  .0109(6)  .0013(4)  -.0155(5)
  O1  .0469(11)  .0578(11)  .0688(12)  .0086(9)  -.0015(9)  -.0052(10)
  O2  .0491(11)  .0598(11)  .0884(14)  -.0100(9)  .0215(10)  -.0225(10)
  O3  .0639(11)  .0602(11)  .0688(12)  -.0146(11)  .0161(8)  -.0167(10)
  C1  .058(2)  .053(2)  .062(2)  .0006(13)  -.0026(13)  .0047(14)
  C2  .046(2)  .0359(12)  .058(2)  -.0030(11)  .0001(11)  .0059(11)
  C3  .0461(14)  .0448(14)  .071(2)  .0022(11)  .0035(12)  -.0020(14)
  C4  .0476(15)  .0455(13)  .062(2)  .0040(12)  .0076(12)  -.0026(13)
  C5  .048(2)  .070(2)  .083(2)  -.0049(14)  .0111(14)  -.024(2)
  C6  .0442(13)  .0558(15)  .0510(14)  -.0026(12)  -.0005(11)  -.0032(13)
  C7  .094(3)  .154(4)  .061(2)  .029(3)  -.010(2)  .007(2)
  C8  .080(2)  .062(2)  .081(2)  .010(2)  .005(2)  -.011(2)
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
  Cl1 C1 . 1.770(3) n
  O1 C2 . 1.202(3) n
  O2 C6 . 1.412(3) n
  O2 C4 . 1.433(3) n
  O3 C5 . 1.413(3) n
  O3 C6 . 1.419(3) n
  C1 C2 . 1.509(4) n
  C1 H1A .  .97 N
  C1 H1B .  .97 N
  C2 C3 . 1.505(4) n
  C3 C4 . 1.508(4) n
  C3 H3A .  .97 N
  C3 H3B .  .97 N
  C4 C5 . 1.513(4) n
  C4 H4 .  .98 N
  C5 H5A .  .97 N
  C5 H5B .  .97 N
  C6 C7 . 1.491(4) n
  C6 C8 . 1.500(4) n
  C7 H7A .  .96 N
  C7 H7B .  .96 N
  C7 H7C .  .96 N
  C8 H8A .  .96 N
  C8 H8B .  .96 N
  C8 H8C .  .96 N