#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000969.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000969
loop_
_publ_author_name
'Puliti, R.'
'Mattia, C. A.'
'Lilley, T. H.'
_publ_section_title
;
 Structure of
 N-acetyl-<small>L</small>-leucyl-<small>L</small>-prolinamide
 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              709
_journal_page_last               712
_journal_paper_doi               10.1107/S0108270191011162
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C13 H23 N3 O3,H2 O1'
_chemical_formula_sum            'C13 H25 N3 O4'
_chemical_formula_weight         287.36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3863(8)
_cell_length_b                   14.346(2)
_cell_length_c                   17.247(2)
_cell_volume                     1580.1(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.704
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             624
_cod_data_source_file            ge0277.cif
_cod_data_source_block           ge0277a
_cod_original_cell_volume        1580.1(6)
_cod_database_code               2000969
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 .8456(3) .29860(10) .40215(9)
O2 .7879(3) .06790(10) .39640(10)
O3 .5309(3) .4934(2) .36760(10)
N1 .8106(3) .44360(10) .30060(10)
N2 .5543(3) .22990(10) .35620(10)
N3 .7177(4) .0956(2) .52220(10)
C1 .7166(4) .3555(2) .27960(10)
C2 .7120(4) .2923(2) .35120(10)
C3 .5192(4) .1793(2) .42810(10)
C4 .6913(4) .1097(2) .44660(10)
C5 .7172(4) .5038(2) .34710(10)
C6 .8417(6) .5854(2) .3734(2)
C7 .8360(4) .3104(2) .21290(10)
C8 .8143(4) .3616(2) .13570(10)
C9 .5903(5) .3556(3) .1048(2)
C10 .9696(5) .3252(3) .0762(2)
C11 .3052(4) .1325(2) .4154(2)
C12 .2678(5) .1365(2) .3321(2)
C13 .3837(4) .2173(2) .3003(2)
O(W) 1.2223(3) .4872(2) .24970(10)
H1 .931(5) .458(2) .285(2)
H2 .639(6) .124(2) .560(2)
H3 .8071(6) .051(2) .533(2)
H4 .564(5) .363(2) .260(2)
H5 .511(5) .226(2) .475(2)
H6 .940(6) .605(2) .335(2)
H7 .760(6) .640(2) .377(2)
H8 .890(6) .572(2) .421(2)
H9 .801(5) .243(2) .206(2)
H10 .976(5) .307(2) .226(2)
H11 .847(5) .432(2) .146(2)
H12 .593(6) .391(2) .050(2)
H13 .565(6) .284(2) .091(2)
H14 .496(6) .389(2) .141(2)
H15 .961(6) .359(2) .026(2)
H16 1.102(6) .327(2) .096(2)
H17 .939(6) .255(2) .068(2)
H18 .191(6) .180(2) .443(2)
H19 .319(6) .070(2) .431(2)
H20 .138(6) .138(2) .316(2)
H21 .335(6) .074(2) .304(2)
H22 .429(5) .216(2) .245(2)
H23 .300(6) .275(2) .303(2)
H' 1.239(8) .519(3) .201(2)
H" 1.314(7) .501(3) .283(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C2 1.228(3)
O2 C4 1.220(3)
O3 C5 1.250(3)
N1 C1 1.446(3)
N1 C5 1.321(3)
N2 C2 1.351(3)
N2 C3 1.455(3)
N2 C13 1.465(3)
N3 C4 1.331(3)
C1 C2 1.532(3)
C1 C7 1.523(3)
C3 C4 1.518(3)
C3 C11 1.539(4)
C5 C6 1.485(4)
C7 C8 1.527(3)
C8 C9 1.529(4)
C8 C10 1.520(4)
C11 C12 1.458(4)
C12 C13 1.480(4)
