#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000313.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_2000313
loop_
_publ_author_name
'Lynch, V. M.'
'Austin, R. E.'
'Martin, S. F.'
'George, T.'
_publ_section_title
;
 Determination of the absolute configuration of a novel dipeptide
 isostere
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1345
_journal_page_last               1347
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C25 H35 N O4'
_[local]_cod_chemical_formula_sum_orig 'C25 H35 N1 O4'
_symmetry_cell_setting           orthorhombic
_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                   9.359(2)
_cell_length_b                   10.1170(10)
_cell_length_c                   24.710(4)
_cell_volume                     2339.8(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.0733
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_F_000             896
_[local]_cod_data_source_file    st0490.cif
_[local]_cod_data_source_block   st0490a
_[local]_cod_cif_authors_sg_H-M  P212121
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .5344(3) .1830(3) .33725(10) .0359(7)
C2 .4372(3) .3011(3) .33906(10) .0347(7)
C3 .5279(3) .2759(2) .28912(10) .0342(7)
C4 .6645(3) .1866(3) .37111(10) .0378(8)
O5 .7417(2) .2811(2) .37637(8) .0531(7)
O6 .6822(2) .0711(2) .39622(8) .0469(6)
C7 .8083(3) .0528(3) .43061(11) .0469(9)
C8 .7565(4) -.0172(3) .48224(12) .0523(10)
C9 .8905(5) -.0486(4) .51564(14) .0731(14)
C10 .9956(5) -.1336(4) .4836(2) .0747(14)
C11 1.0440(4) -.0667(4) .4329(2) .0630(12)
C12 .9144(3) -.0266(3) .39911(13) .0494(10)
C13 1.1472(6) -.1489(6) .4001(3) .093(2)
C14 .6426(5) .0555(4) .5169(2) .0775(15)
C15 .4916(5) .0338(5) .4988(2) .101(2)
C16 .6778(7) .2022(4) .5250(2) .094(2)
C17 .2785(3) .2719(3) .33767(10) .0386(8)
O18 .2318(2) .1621(2) .34827(8) .0534(7)
N19 .1944(2) .3734(3) .32296(10) .0472(8)
C20 .2417(3) .5049(3) .30703(13) .0479(9)
C21 .1864(4) .5376(4) .25168(15) .0584(11)
O22 .0349(2) .5255(3) .24950(10) .0684(9)
C23 -.0059(4) .3937(4) .2616(2) .0666(13)
C24 .0395(3) .3533(4) .3177(2) .0623(12)
C25 .4683(3) .2372(2) .23564(9) .0354(7)
C26 .3630(3) .1409(3) .22892(12) .0452(9)
C27 .3125(4) .1107(3) .17717(12) .0549(10)
C28 .3646(4) .1743(3) .13310(13) .0576(11)
C29 .4680(4) .2688(3) .13873(12) .0572(11)
C30 .5206(3) .3002(3) .18979(11) .0474(9)
H1 .487(3) .100(3) .3378(11) .043(7)
H2 .462(2) .378(2) .3603(9) .026(6)
H3 .609(3) .323(3) .2851(10) .037(7)
H7 .847(3) .140(3) .4393(11) .044(7)
H8 .712(3) -.103(3) .4705(10) .038(7)
H9A .927(3) .048(3) .5307(12) .052(9)
H9B .857(5) -.108(4) .548(2) .106(14)
H10A .939(6) -.224(5) .471(2) .13(2)
H10B 1.083(4) -.158(4) .510(2) .083(11)
H11 1.091(4) -.004(4) .437(2) .067(12)
H12A .863(4) -.121(4) .3867(14) .073(10)
H12B .937(3) .029(3) .3731(14) .062(10)
H13A 1.104(4) -.226(4) .3969(15) .063(12)
H13B 1.237(5) -.178(4) .418(2) .098(14)
H13C 1.173(5) -.105(4) .364(2) .097(14)
H14 .6489 .0147 .5519 .078(11)
H15A .4748 -.0592 .4944 .096(15)
H15B .4763 .0781 .4649 .20(3)
H15C .4270 .0685 .5254 .28(5)
H16A .780(6) .257(6) .528(2) .14(2)
H16B .659(5) .251(4) .486(2) .090(12)
H16C .603(4) .237(4) .558(2) .090(12)
H20A .203(4) .576(4) .3335(14) .075(10)
H20B .344(4) .493(4) .3123(14) .076(11)
H21A .233(4) .472(4) .2215(13) .076(11)
H21B .203(4) .621(4) .245(2) .076(12)
H23A .040(4) .325(3) .2344(14) .066(10)
H23B -.113(4) .386(4) .259(2) .090(12)
H24A .023(4) .249(4) .3227(14) .074(11)
H24B -.008(4) .406(4) .3413(14) .072(11)
H26 .336(3) .095(3) .2588(11) .032(7)
H27 .236(4) .037(4) .1736(14) .080(11)
H28 .334(4) .130(4) .106(2) .088(13)
H29 .508(4) .314(3) .1132(15) .065(10)
H30 .598(4) .372(3) .1935(13) .065(9)