#------------------------------------------------------------------------------
#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000313.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_paper_doi               10.1107/S0108270190013208
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C25 H35 N O4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        '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                     2339.7(7)
_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
_cod_data_source_file            st0490.cif
_cod_data_source_block           st0490a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
;
_cod_original_cell_volume        2339.8(6)
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C25 H35 N1 O4'
_cod_database_code               2000313
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
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)
