
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2008  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
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data_CSD_CIF_ALUCAL04
_audit_creation_date 2006-04-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ALUCAL04
_database_code_depnum_ccdc_archive 'CCDC 278465'
_chemical_formula_sum 'C3 H7 N1 O2'
_chemical_formula_moiety
;
C3 H7 N1 O2
;
_journal_coden_Cambridge 440
_journal_volume 29
_journal_year 2005
_journal_page_first 1318
_journal_name_full 'New J.Chem. '
loop_
_publ_author_name
"C.C.Wilson"
"D.Myles"
"M.Ghosh"
"L.N.Johnson"
"Wenging Wang"
_chemical_name_systematic
;
D-Alanine
;
_cell_volume    431.212
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.371
_exptl_special_details
;
The cell given in the paper is a 6.025,3 b 12.324,5 c 5.783,3

;
_exptl_crystal_description 'irregular prism'
_exptl_crystal_preparation 'water'
_diffrn_ambient_temperature 295
_diffrn_radiation_probe 'neutron radiation'
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0844
_refine_ls_wR_factor_gt 0.0844
loop_
_citation_database_id_CSD
_citation_special_details
LALNIN "is a stereoisomer of this entry"
DLALNI "is a racemate of this entry"
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 6.043(3)
_cell_length_b 12.337(5)
_cell_length_c 5.784(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H -0.5643(12) 0.2478(6) -0.6586(15)
H2 H -0.2145(10) 0.1917(6) -0.7898(15)
H3 H -0.4068(11) 0.1496(6) -0.9859(14)
O1 O -0.5503(6) 0.1850(3) -0.2381(7)
N1 N -0.3444(3) 0.13804(15) -0.8143(4)
C1 C -0.5231(4) 0.1614(2) -0.6437(4)
C2 C -0.4397(4) 0.14123(18) -0.3973(5)
H4 H -0.7904(16) 0.1108(12) -0.868(2)
H5 H -0.8589(14) 0.1052(11) -0.571(2)
C3 C -0.7256(5) 0.0918(3) -0.6959(7)
H6 H -0.2879(11) 0.0593(6) -0.8034(15)
O2 O -0.2707(6) 0.0848(3) -0.3713(7)
H7 H -0.6793(17) 0.0043(8) -0.695(2)
#END
