#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007201.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_2007201
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  499
_journal_page_last  501
_publ_section_title
;
D-Phenylglycine Hydrochloride
;
loop_
_publ_author_name
  'Ravichandran, S.'
  'Dattagupta, J. K.'
  'Chakrabarti, Chandana'
_chemical_name_common  'D-PHENYLGLYCINE HYDROCHLORIDE'
_chemical_formula_moiety  'C8 H10 Cl N O2'
_chemical_formula_sum  'C8 H10 Cl N O2'
_chemical_formula_weight  187.625
_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  5.4376(5)
_cell_length_b  7.2577(8)
_cell_length_c  22.773(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  898.72(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.387
_exptl_crystal_density_meas  1.365
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .035
_refine_ls_wR_factor_obs  .106
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
  Cl  .2276(2)  .83340(12)  .18557(4)  .0369(3) Uani d . 1 . Cl
  O1  .6260(5)  .8320(4)  .30352(12)  .0414(7) Uani d . 1 . O
  O2  .3804(6)  .6195(4)  .34412(14)  .0517(9) Uani d . 1 . O
  H4  .4956(6)  .5500(4)  .33706(14)  .062 Uiso calc R 1 . H
  N  .2608(6) 1.0866(4)  .30195(12)  .0333(7) Uani d . 1 . N
  H8  .1387(6) 1.1656(4)  .30868(12)  .040 Uiso calc R 1 . H
  H9  .2609(6) 1.0549(4)  .26420(12)  .040 Uiso calc R 1 . H
  H10  .4036(6) 1.1395(4)  .31093(12)  .040 Uiso calc R 1 . H
  C1  .2201(8) 1.0109(5)  .5246(2)  .0381(9) Uani d . 1 . C
  H1  .2210(8) 1.0263(5)  .5652(2)  .046 Uiso calc R 1 . H
  C2  .0274(7)  .9189(5)  .4980(2)  .0385(9) Uani d . 1 . C
  H2  -.1022(7)  .8739(5)  .5204(2)  .046 Uiso calc R 1 . H
  C3  .0281(6)  .8940(5)  .4374(2)  .0323(8) Uani d . 1 . C
  H3  -.1007(6)  .8317(5)  .4193(2)  .039 Uiso calc R 1 . H
  C4  .2201(6)  .9619(4)  .40430(15)  .0283(7) Uani d . 1 . C
  C5  .4112(7) 1.0557(5)  .4312(2)  .0324(8) Uani d . 1 . C
  H5  .5400(7) 1.1026(5)  .4089(2)  .039 Uiso calc R 1 . H
  C6  .4092(8) 1.0792(5)  .4917(2)  .0378(9) Uani d . 1 . C
  H6  .5374(8) 1.1419(5)  .5100(2)  .045 Uiso calc R 1 . H
  C7  .2259(6)  .9188(5)  .33889(14)  .0274(7) Uani d . 1 . C
  H7  .0704(6)  .8599(5)  .32788(14)  .033 Uiso calc R 1 . H
  C8  .4351(7)  .7868(5)  .32608(15)  .0320(8) Uani d . 1 . C
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
  Cl  .0357(5)  .0350(5)  .0400(5)  -.0093(4)  .0019(4)  -.0013(4)
  O1  .0258(13)  .0403(14)  .058(2)  .0048(13)  .0099(12)  -.0011(14)
  O2  .054(2)  .0315(14)  .070(2)  .0105(14)  .019(2)  .0061(14)
  N  .0330(15)  .0372(15)  .0296(14)  .008(2)  .0041(12)  .0049(12)
  C1  .048(2)  .031(2)  .035(2)  .009(2)  .005(2)  .0016(14)
  C2  .037(2)  .039(2)  .040(2)  .000(2)  .012(2)  .005(2)
  C3  .0222(15)  .035(2)  .040(2)  -.003(2)  .0013(15)  .002(2)
  C4  .028(2)  .0228(15)  .035(2)  .007(2)  .001(2)  .0034(13)
  C5  .027(2)  .032(2)  .039(2)  -.006(2)  .0016(15)  .000(2)
  C6  .043(2)  .031(2)  .039(2)  -.005(2)  -.004(2)  -.005(2)
  C7  .0198(15)  .0290(15)  .033(2)  .005(2)  .0015(14)  -.0003(13)
  C8  .033(2)  .031(2)  .031(2)  .009(2)  -.0032(15)  -.0053(14)
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 C8 . 1.203(5) ?
  O2 C8 . 1.316(5) ?
  O2 H4 .  .82 ?
  N C7 . 1.492(4) ?
  N H8 .  .89 ?
  N H9 .  .89 ?
  N H10 .  .89 ?
  C1 C6 . 1.365(6) ?
  C1 C2 . 1.383(6) ?
  C1 H1 .  .93 ?
  C2 C3 . 1.390(5) ?
  C2 H2 .  .93 ?
  C3 C4 . 1.379(5) ?
  C3 H3 .  .93 ?
  C4 C5 . 1.385(5) ?
  C4 C7 . 1.522(5) ?
  C5 C6 . 1.389(5) ?
  C5 H5 .  .93 ?
  C6 H6 .  .93 ?
  C7 C8 . 1.516(5) ?
  C7 H7 .  .98 ?
_cod_database_code 2007201