#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006376.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_2006376
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1154
_journal_page_last  1156
_publ_section_title
;
N-Carboxy-dl-phenylalanine Anhydride
;
loop_
_publ_author_name
 'Hitoshi Kanazawa'
 'Hidehiro Uekusa'
 'Yuji Ohashi'
_chemical_name_common  'N-Carboxy-dl-Phenylalanine Anhydride'
_chemical_formula_sum  'C10 H9 N O3'
_chemical_formula_weight  191.18
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z+1/2'
_cell_length_a  9.606(2)
_cell_length_b  6.378(2)
_cell_length_c  30.077(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1842.7(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.378
_diffrn_ambient_temperature  296(2)
_refine_ls_R_factor_obs   .0338
_refine_ls_wR_factor_obs   .0838
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
 O1A  .7319(2) 1.1957(4)  .36872(9)  .0542(7) Uani d . 1 . O
 O2A  .6599(2)  .8709(4)  .38828(9)  .0451(6) Uani d . 1 . O
 O3A  .5290(3)  .5971(4)  .40869(11)  .0634(9) Uani d . 1 . O
 N1A  .5034(3) 1.1233(4)  .38570(9)  .0371(6) Uani d . 1 . N
 H1A  .4668(3) 1.2444(4)  .38105(9)  .045 Uiso calc R 1 . H
 C1A  .6373(3) 1.0829(5)  .37960(11)  .0363(8) Uani d . 1 . C
 C2A  .5363(3)  .7795(5)  .39997(13)  .0410(8) Uani d . 1 . C
 C3A  .4248(3)  .9438(5)  .40094(12)  .0366(7) Uani d . 1 . C
 H3A  .3510(3)  .9094(5)  .37966(12)  .044 Uiso calc R 1 . H
 C4A  .3636(3)  .9693(6)  .44801(12)  .0462(8) Uani d . 1 . C
 H4A1  .2974(3) 1.0842(6)  .44779(12)  .055 Uiso calc R 1 . H
 H4A2  .3132(3)  .8427(6)  .45577(12)  .055 Uiso calc R 1 . H
 C5A  .4722(4) 1.0113(6)  .48323(12)  .0433(8) Uani d . 1 . C
 C6A  .5249(4) 1.2102(6)  .48990(13)  .0529(10) Uani d . 1 . C
 H6A  .4904(4) 1.3215(6)  .47323(13)  .063 Uiso calc R 1 . H
 C7A  .6285(5) 1.2467(7)  .52106(15)  .0644(12) Uani d . 1 . C
 H7A  .6635(5) 1.3814(7)  .52501(15)  .077 Uiso calc R 1 . H
 C8A  .6794(5) 1.0845(8)  .54600(14)  .0698(13) Uani d . 1 . C
 H8A  .7485(5) 1.1093(8)  .56700(14)  .084 Uiso calc R 1 . H
 C9A  .6292(5)  .8871(8)  .54018(15)  .0714(13) Uani d . 1 . C
 H9A  .6643(5)  .7773(8)  .55713(15)  .086 Uiso calc R 1 . H
 C10A  .5247(5)  .8485(7)  .50873(14)  .0584(10) Uani d . 1 . C
 H10A  .4905(5)  .7132(7)  .50496(14)  .070 Uiso calc R 1 . H
 O1B  .9808(3)  -.1911(4)  .30639(9)  .0573(8) Uani d . 1 . O
 O2B 1.0561(2)  .1328(4)  .28672(9)  .0457(6) Uani d . 1 . O
 O3B 1.1888(3)  .4036(4)  .26601(10)  .0626(8) Uani d . 1 . O
 N1B 1.2088(3)  -.1232(4)  .28849(10)  .0400(7) Uani d . 1 . N
 H1B 1.2445(3)  -.2450(4)  .29306(10)  .048 Uiso calc R 1 . H
 C1B 1.0768(3)  -.0816(5)  .29502(11)  .0370(8) Uani d . 1 . C
 C2B 1.1795(4)  .2225(6)  .27482(12)  .0402(8) Uani d . 1 . C
 C3B 1.2890(3)  .0535(5)  .27296(12)  .0382(8) Uani d . 1 . C
 H3B 1.3640(3)  .0850(5)  .29402(12)  .046 Uiso calc R 1 . H
 C4B 1.3486(4)  .0290(6)  .22590(12)  .0498(9) Uani d . 1 . C
 H4B1 1.4049(4)  .1509(6)  .21896(12)  .060 Uiso calc R 1 . H
 H4B2 1.4089(4)  -.0929(6)  .22520(12)  .060 Uiso calc R 1 . H
 C5B 1.2378(4)  .0048(5)  .19077(12)  .0441(9) Uani d . 1 . C
 C6B 1.1739(5)  -.1842(7)  .18283(15)  .0599(11) Uani d . 1 . C
 H6B 1.2025(5)  -.3028(7)  .19830(15)  .072 Uiso calc R 1 . H
 C7B 1.0667(5)  -.1998(9)  .1519(2)  .0732(13) Uani d . 1 . C
 H7B 1.0239(5)  -.3285(9)  .1470(2)  .088 Uiso calc R 1 . H
 C8B 1.0243(5)  -.0286(9)  .1287(2)  .0774(14) Uani d . 1 . C
 H8B  .9520(5)  -.0396(9)  .1083(2)  .093 Uiso calc R 1 . H
 C9B 1.0881(5)  .1597(8)  .1355(2)  .0742(13) Uani d . 1 . C
 H9B 1.0600(5)  .2767(8)  .1194(2)  .089 Uiso calc R 1 . H
 C10B 1.1936(5)  .1771(6)  .16618(15)  .0592(10) Uani d . 1 . C
 H10B 1.2362(5)  .3064(6)  .17055(15)  .071 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
 O1A  .0355(12)  .061(2)  .066(2)  -.0141(12)  .0026(11)  .0017(14)
 O2A  .0350(12)  .0410(13)  .059(2)  .0082(10)  -.0013(11)  -.0016(12)
 O3A  .086(2)  .0293(15)  .075(2)  .0031(14)  -.007(2)  .0056(14)
 N1A  .0326(13)  .0289(14)  .050(2)  .0026(12)  .0010(12)  .0038(13)
 C1A  .030(2)  .042(2)  .037(2)  -.0009(14)  -.0020(14)  -.004(2)
 C2A  .047(2)  .033(2)  .044(2)  .003(2)  -.007(2)  -.003(2)
 C3A  .031(2)  .035(2)  .044(2)  -.0055(13)  -.0024(14)  .002(2)
 C4A  .031(2)  .057(2)  .051(2)  -.004(2)  .007(2)  .002(2)
 C5A  .044(2)  .047(2)  .040(2)  .000(2)  .009(2)  .002(2)
 C6A  .067(2)  .045(2)  .046(2)  .002(2)  -.002(2)  .001(2)
 C7A  .083(3)  .059(3)  .052(2)  -.019(2)  .000(2)  -.008(2)
 C8A  .071(3)  .091(4)  .047(2)  -.007(3)  -.010(2)  .000(2)
 C9A  .088(3)  .073(3)  .053(3)  .013(3)  -.019(2)  .011(2)
 C10A  .075(3)  .048(2)  .053(3)  -.003(2)  -.004(2)  .004(2)
 O1B  .0404(14)  .066(2)  .065(2)  -.0147(13)  .0062(12)  .0006(15)
 O2B  .0335(11)  .0433(14)  .060(2)  .0101(10)  -.0022(11)  -.0017(12)
 O3B  .084(2)  .033(2)  .071(2)  .0014(14)  -.007(2)  .0016(13)
 N1B  .0314(13)  .0308(14)  .058(2)  .0058(11)  .0020(13)  .0057(14)
 C1B  .033(2)  .040(2)  .039(2)  -.0031(14)  -.0025(14)  -.0037(15)
 C2B  .049(2)  .034(2)  .038(2)  .001(2)  -.0067(14)  -.004(2)
 C3B  .030(2)  .037(2)  .048(2)  -.0014(14)  -.0042(15)  .003(2)
 C4B  .040(2)  .054(2)  .055(2)  -.001(2)  .004(2)  .002(2)
 C5B  .041(2)  .046(2)  .046(2)  .001(2)  .0110(15)  -.001(2)
 C6B  .072(3)  .050(2)  .058(3)  -.009(2)  .008(2)  .001(2)
 C7B  .078(3)  .084(3)  .058(3)  -.031(3)  .004(2)  -.014(3)
 C8B  .065(3)  .112(4)  .055(3)  .001(3)  -.009(2)  -.018(3)
 C9B  .093(3)  .074(3)  .055(3)  .018(3)  -.020(3)  -.005(2)
 C10B  .076(3)  .049(2)  .053(2)  -.002(2)  -.001(2)  -.002(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
 O1A C1A . 1.204(4) yes
 O2A C2A . 1.369(4) yes
 O2A C1A . 1.394(4) yes
 O3A C2A . 1.195(4) yes
 N1A C1A . 1.325(4) yes
 N1A C3A . 1.446(4) yes
 N1A H1A .  .86 ?
 C2A C3A . 1.499(5) yes
 C3A C4A . 1.541(5) yes
 C3A H3A .  .98 ?
 C4A C5A . 1.511(5) yes
 C4A H4A1 .  .97 ?
 C4A H4A2 .  .97 ?
 C5A C6A . 1.381(5) yes
 C5A C10A . 1.386(6) yes
 C6A C7A . 1.387(6) yes
 C6A H6A .  .93 ?
 C7A C8A . 1.368(6) yes
 C7A H7A .  .93 ?
 C8A C9A . 1.359(7) yes
 C8A H8A .  .93 ?
 C9A C10A . 1.401(6) yes
 C9A H9A .  .93 ?
 C10A H10A .  .93 ?
 O1B C1B . 1.206(4) no
 O2B C2B . 1.364(4) no
 O2B C1B . 1.404(4) no
 O3B C2B . 1.188(4) no
 N1B C1B . 1.311(4) no
 N1B C3B . 1.443(4) no
 N1B H1B .  .86 ?
 C2B C3B . 1.507(5) no
 C3B C4B . 1.535(5) no
 C3B H3B .  .98 ?
 C4B C5B . 1.508(5) no
 C4B H4B1 .  .97 ?
 C4B H4B2 .  .97 ?
 C5B C6B . 1.374(5) no
 C5B C10B . 1.391(5) no
 C6B C7B . 1.392(7) no
 C6B H6B .  .93 ?
 C7B C8B . 1.357(7) no
 C7B H7B .  .93 ?
 C8B C9B . 1.363(7) no
 C8B H8B .  .93 ?
 C9B C10B . 1.375(6) no
 C9B H9B .  .93 ?
 C10B H10B .  .93 ?