#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/22/2012283.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_2012283
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1220
_journal_page_last  1221
_publ_section_title
;
Design of peptides with \a,\b-dehydro residues: a dipeptide with a branched
\b-carbon dehydro residue at the (i+1) position,
methyl N-(carbobenzoxy)-\a,\b-didehydrovalyl-L-tryptophanate
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'A 2y'
_symmetry_space_group_name_H-M   'A 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'A 2'
loop_
_publ_author_name
  'Vijayaraghavan, Rangachari'
  'Kumar, Pravindra'
  'Dey, Sharmistha'
  'Singh, Tej P.'
_chemical_formula_moiety  'C25 H27 N3 O5'
_chemical_formula_sum  'C25 H27 N3 O5'
_chemical_formula_iupac  'C25 H27 N3 O5'
_chemical_formula_weight  449.50
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x, y+1/2, z+1/2'
  '-x, y+1/2, -z+1/2'
_cell_length_a  17.1524(9)
_cell_length_b  6.1439(9)
_cell_length_c  22.6183(11)
_cell_angle_alpha  90.00
_cell_angle_beta  107.791(12)
_cell_angle_gamma  90.00
_cell_volume  2269.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.315
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .25344(16)  -.1196(5)  .42144(11)  .0412(6) Uani d . 1 . . C
  C2  .32078(19)  -.0895(7)  .47407(13)  .0520(7) Uani d . 1 . . C
  H2  .3237  .0346  .4982  .062 Uiso calc R 1 . . H
  C3  .38262(19)  -.2397(8)  .49081(15)  .0614(9) Uani d . 1 . . C
  H3  .4270  -.2171  .5261  .074 Uiso calc R 1 . . H
  C4  .37927(19)  -.4229(8)  .45567(16)  .0605(9) Uani d . 1 . . C
  H4  .4210  -.5256  .4673  .073 Uiso calc R 1 . . H
  C5  .31380(19)  -.4548(7)  .40293(15)  .0550(8) Uani d . 1 . . C
  H5  .3119  -.5780  .3786  .066 Uiso calc R 1 . . H
  C6  .25112(17)  -.3042(6)  .38619(13)  .0467(7) Uani d . 1 . . C
  H6  .2069  -.3274  .3508  .056 Uiso calc R 1 . . H
  C  .18659(18)  .0482(6)  .40716(11)  .0488(7) Uani d . 1 . . C
  HA  .1613  .0466  .4401  .059 Uiso calc R 1 . . H
  HB  .2109  .1907  .4072  .059 Uiso calc R 1 . . H
  O  .12362(11)  .0172(4)  .34845(8)  .0448(5) Uani d . 1 . . O
  CP  .14020(15)  .1042(5)  .29894(11)  .0378(5) Uani d . 1 . . C
  OP  .20673(11)  .1712(5)  .29888(9)  .0502(5) Uani d . 1 . . O
  N1  .07163(12)  .1100(4)  .24917(10)  .0368(5) Uani d . 1 . . N
  H1  .0282  .0436  .2509  .044 Uiso calc R 1 . . H
  C1A  .07046(13)  .2234(4)  .19467(11)  .0326(5) Uani d . 1 . . C
  C1B  .02481(16)  .1545(5)  .13862(12)  .0401(6) Uani d . 1 . . C
  C1G1  -.0201(2)  -.0575(6)  .13009(15)  .0550(8) Uani d . 1 . . C
  H1G1  .0027  -.1478  .1658  .082 Uiso calc R 1 . . H
  H1G2  -.0150  -.1295  .0938  .082 Uiso calc R 1 . . H
  H1G3  -.0769  -.0312  .1252  .082 Uiso calc R 1 . . H
  C1G2  .0107(2)  .2848(8)  .08027(13)  .0588(9) Uani d . 1 . . C
  H1G4  .0237  .4347  .0907  .088 Uiso calc R 1 . . H
  H1G5  -.0457  .2728  .0556  .088 Uiso calc R 1 . . H
  H1G6  .0450  .2303  .0571  .088 Uiso calc R 1 . . H
  C1P  .10973(13)  .4429(4)  .20610(10)  .0331(5) Uani d . 1 . . C
  O1P  .09455(11)  .5705(4)  .24300(9)  .0420(4) Uani d . 1 . . O
  N2  .15980(13)  .4943(4)  .17228(10)  .0377(5) Uani d . 1 . . N
  H2A  .1713  .3961  .1492  .045 Uiso calc R 1 . . H
  C2A  .19466(15)  .7091(5)  .17368(12)  .0386(6) Uani d . 1 . . C
  H2A1  .1589  .8129  .1857  .046 Uiso calc R 1 . . H
  C2B  .28064(15)  .7260(5)  .22117(13)  .0436(6) Uani d . 1 . . C
  H2B1  .3020  .8708  .2187  .052 Uiso calc R 1 . . H
  H2B2  .2758  .7084  .2625  .052 Uiso calc R 1 . . H
  C2G  .34043(15)  .5637(5)  .21234(12)  .0396(6) Uani d . 1 . . C
  C2D1  .35385(17)  .3602(6)  .23859(14)  .0476(7) Uani d . 1 . . C
  H2D1  .3251  .3009  .2636  .057 Uiso calc R 1 . . H
  N2E1  .41537(15)  .2569(5)  .22285(13)  .0530(6) Uani d . 1 . . N
  H2E1  .4328  .1275  .2340  .064 Uiso calc R 1 . . H
  C2E2  .44480(16)  .3926(6)  .18640(13)  .0449(6) Uani d . 1 . . C
  C2D2  .39879(15)  .5870(5)  .17815(12)  .0390(5) Uani d . 1 . . C
  C2Z2  .50991(18)  .3654(7)  .16256(15)  .0543(8) Uani d . 1 . . C
  H2Z2  .5406  .2378  .1692  .065 Uiso calc R 1 . . H
  C2H2  .5271(2)  .5339(8)  .12881(16)  .0627(10) Uani d . 1 . . C
  H2H2  .5702  .5196  .1122  .075 Uiso calc R 1 . . H
  C2Z3  .4814(2)  .7276(8)  .11871(16)  .0609(9) Uani d . 1 . . C
  H2Z3  .4945  .8390  .0956  .073 Uiso calc R 1 . . H
  C2E3  .41698(18)  .7539(6)  .14292(14)  .0488(7) Uani d . 1 . . C
  H2E3  .3863  .8814  .1357  .059 Uiso calc R 1 . . H
  C2P  .19505(18)  .7658(6)  .10838(15)  .0460(7) Uani d . 1 . . C
  O2P  .18347(19)  .6408(6)  .06631(11)  .0758(8) Uani d . 1 . . O
  O3T  .21165(17)  .9766(5)  .10509(13)  .0645(7) Uani d . 1 . . O
  C3T  .2174(3) 1.0508(10)  .0458(2)  .0917(16) Uani d . 1 . . C
  H3T1  .2645  .9864  .0383  .137 Uiso calc R 1 . . H
  H3T2  .2226 1.2064  .0463  .137 Uiso calc R 1 . . H
  H3T3  .1690 1.0088  .0134  .137 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
  C1  .0401(12)  .0487(15)  .0352(11)  -.0046(13)  .0122(10)  .0028(12)
  C2  .0498(15)  .0600(19)  .0421(13)  -.0093(16)  .0081(11)  -.0052(14)
  C3  .0416(15)  .086(3)  .0485(15)  -.0040(18)  .0021(11)  .0019(18)
  C4  .0424(14)  .078(2)  .0601(16)  .0105(17)  .0146(13)  .0085(19)
  C5  .0533(16)  .0576(19)  .0559(15)  -.0002(16)  .0193(12)  -.0053(16)
  C6  .0419(13)  .0532(17)  .0419(12)  -.0074(14)  .0080(10)  -.0017(13)
  C  .0528(15)  .0554(18)  .0365(11)  .0038(15)  .0110(10)  .0044(13)
  O  .0418(9)  .0535(12)  .0392(8)  .0018(9)  .0124(7)  .0120(9)
  CP  .0349(11)  .0405(14)  .0392(11)  .0038(11)  .0131(9)  .0061(10)
  OP  .0330(9)  .0658(14)  .0498(10)  -.0062(10)  .0096(7)  .0124(11)
  N1  .0296(9)  .0423(12)  .0390(10)  -.0033(9)  .0113(8)  .0032(9)
  C1A  .0261(9)  .0348(13)  .0379(11)  .0018(9)  .0114(8)  .0008(10)
  C1B  .0348(11)  .0445(15)  .0405(12)  -.0017(11)  .0109(9)  -.0017(12)
  C1G1  .0498(16)  .0515(18)  .0573(15)  -.0133(15)  .0069(13)  -.0080(15)
  C1G2  .0563(17)  .078(2)  .0357(12)  -.0079(18)  .0050(11)  .0038(15)
  C1P  .0273(10)  .0367(13)  .0346(10)  .0031(10)  .0084(8)  .0027(10)
  O1P  .0410(9)  .0409(10)  .0486(9)  -.0014(9)  .0205(7)  -.0040(9)
  N2  .0350(10)  .0375(12)  .0457(10)  -.0034(9)  .0198(8)  -.0001(9)
  C2A  .0341(11)  .0354(13)  .0509(13)  -.0023(10)  .0199(10)  .0028(11)
  C2B  .0372(12)  .0448(16)  .0512(14)  -.0054(12)  .0172(10)  -.0069(12)
  C2G  .0336(11)  .0383(13)  .0450(12)  -.0036(11)  .0091(9)  -.0002(11)
  C2D1  .0395(13)  .0467(15)  .0552(15)  -.0026(13)  .0126(11)  .0095(14)
  N2E1  .0446(12)  .0420(13)  .0677(15)  .0045(12)  .0105(11)  .0077(13)
  C2E2  .0354(12)  .0451(16)  .0499(13)  -.0040(12)  .0065(10)  -.0057(13)
  C2D2  .0324(11)  .0402(13)  .0421(12)  -.0038(11)  .0081(9)  -.0032(11)
  C2Z2  .0390(13)  .061(2)  .0604(17)  .0062(15)  .0118(12)  -.0130(17)
  C2H2  .0469(15)  .085(3)  .0636(17)  -.0051(19)  .0275(14)  -.019(2)
  C2Z3  .0548(17)  .078(3)  .0573(17)  -.0141(19)  .0281(14)  .0033(19)
  C2E3  .0439(14)  .0493(17)  .0546(15)  -.0054(14)  .0169(11)  .0040(14)
  C2P  .0399(13)  .0473(15)  .0540(15)  .0007(13)  .0188(11)  .0119(14)
  O2P  .097(2)  .080(2)  .0558(13)  -.0109(18)  .0316(13)  .0013(15)
  O3T  .0718(15)  .0503(14)  .0840(16)  .0009(13)  .0425(13)  .0228(13)
  C3T  .102(3)  .088(4)  .106(3)  .023(3)  .063(3)  .053(3)
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
  C1 C6 . 1.380(5) ?
  C1 C2 . 1.395(4) ?
  C1 C . 1.502(4) ?
  C2 C3 . 1.369(5) ?
  C2 H2 .  .93 ?
  C3 C4 . 1.369(6) ?
  C3 H3 .  .93 ?
  C4 C5 . 1.380(5) ?
  C4 H4 .  .93 ?
  C5 C6 . 1.381(5) ?
  C5 H5 .  .93 ?
  C6 H6 .  .93 ?
  C O . 1.446(3) ?
  C HA .  .97 ?
  C HB .  .97 ?
  O CP . 1.347(3) ?
  CP OP . 1.214(3) ?
  CP N1 . 1.357(3) ?
  N1 C1A . 1.411(3) ?
  N1 H1 .  .86 ?
  C1A C1B . 1.339(3) ?
  C1A C1P . 1.494(3) ?
  C1B C1G1 . 1.495(4) ?
  C1B C1G2 . 1.499(4) ?
  C1G1 H1G1 .  .96 ?
  C1G1 H1G2 .  .96 ?
  C1G1 H1G3 .  .96 ?
  C1G2 H1G4 .  .96 ?
  C1G2 H1G5 .  .96 ?
  C1G2 H1G6 .  .96 ?
  C1P O1P . 1.229(3) ?
  C1P N2 . 1.351(3) ?
  N2 C2A . 1.445(4) ?
  N2 H2A .  .86 ?
  C2A C2P . 1.520(4) ?
  C2A C2B . 1.540(4) ?
  C2A H2A1 .  .98 ?
  C2B C2G . 1.487(4) ?
  C2B H2B1 .  .97 ?
  C2B H2B2 .  .97 ?
  C2G C2D1 . 1.373(5) ?
  C2G C2D2 . 1.447(4) ?
  C2D1 N2E1 . 1.368(4) ?
  C2D1 H2D1 .  .93 ?
  N2E1 C2E2 . 1.373(4) ?
  N2E1 H2E1 .  .86 ?
  C2E2 C2Z2 . 1.391(4) ?
  C2E2 C2D2 . 1.412(4) ?
  C2D2 C2E3 . 1.391(4) ?
  C2Z2 C2H2 . 1.371(6) ?
  C2Z2 H2Z2 .  .93 ?
  C2H2 C2Z3 . 1.405(6) ?
  C2H2 H2H2 .  .93 ?
  C2Z3 C2E3 . 1.384(4) ?
  C2Z3 H2Z3 .  .93 ?
  C2E3 H2E3 .  .93 ?
  C2P O2P . 1.191(5) ?
  C2P O3T . 1.333(4) ?
  O3T C3T . 1.449(4) ?
  C3T H3T1 .  .96 ?
  C3T H3T2 .  .96 ?
  C3T H3T3 .  .96 ?
_cod_database_code 2012283