#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100268.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_8100268
loop_
_publ_author_name
'Vijayaraghavan, R.'
'Makker, J.'
'Kumar, P.'
'Dey, S.'
'Singh, T. P.'
_publ_section_title
;
Crystal structure of Boc-Trp(CHO)-\DPhe-Ile-\DPhe-Leu-OCH~3~, 
C₄₈H₅₉N₆O₁₀
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              52
_journal_page_last               54
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C48 H59 N6 O9, O, H'
_chemical_formula_structural     'C48 H59 N6 O10'
_chemical_formula_sum            'C48 H59 N6 O10'
_chemical_formula_weight         862.00
_chemical_name_common
;
butyloxycarbonyl-tryptophan(Nindole-formyl)-dehydro-phenylalanyl-isoleucyl-
dehydro-phenylalanyl-Leucine-methyl ester
;
_space_group_IT_number           19
_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                90.00(5)
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   19.276(5)
_cell_length_b                   19.439(5)
_cell_length_c                   13.352(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5003(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.144
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8100268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 0.5849(6) 0.5174(5) 0.7546(10) 0.134(4) Uani 1 d . . .
H01A H 0.6143 0.5507 0.7866 0.080 Uiso 1 calc R . .
H01B H 0.6128 0.4863 0.7160 0.080 Uiso 1 calc R . .
H01C H 0.5598 0.4922 0.8046 0.080 Uiso 1 calc R . .
C02 C 0.4885(8) 0.4995(6) 0.6425(12) 0.183(7) Uani 1 d . . .
H02A H 0.4558 0.5214 0.5987 0.080 Uiso 1 calc R . .
H02B H 0.4640 0.4759 0.6948 0.080 Uiso 1 calc R . .
H02C H 0.5158 0.4671 0.6052 0.080 Uiso 1 calc R . .
C03 C 0.5716(9) 0.5993(6) 0.6142(9) 0.181(7) Uani 1 d . . .
H03A H 0.5377 0.6213 0.5724 0.080 Uiso 1 calc R . .
H03B H 0.6024 0.5725 0.5734 0.080 Uiso 1 calc R . .
H03C H 0.5976 0.6336 0.6498 0.080 Uiso 1 calc R . .
C0 C 0.5355(6) 0.5530(5) 0.6879(8) 0.108(3) Uani 1 d . . .
O0 O 0.4854(3) 0.5937(3) 0.7477(5) 0.1025(18) Uani 1 d . . .
C0P C 0.5057(4) 0.6463(4) 0.8044(6) 0.0717(17) Uani 1 d . . .
O0P O 0.5656(2) 0.6657(3) 0.8168(4) 0.0837(14) Uani 1 d . . .
N1 N 0.4502(3) 0.6769(3) 0.8434(4) 0.0721(15) Uani 1 d . . .
H1 H 0.4106 0.6568 0.8400 0.080 Uiso 1 calc R . .
C1A C 0.4553(3) 0.7441(3) 0.8918(5) 0.0639(16) Uani 1 d . . .
H1A H 0.4107 0.7529 0.9246 0.080 Uiso 1 calc R . .
C1B C 0.4669(4) 0.8016(4) 0.8161(5) 0.0714(17) Uani 1 d . . .
H1BA H 0.4742 0.8441 0.8527 0.080 Uiso 1 calc R . .
H1BB H 0.5094 0.7918 0.7797 0.080 Uiso 1 calc R . .
C1G C 0.4107(3) 0.8132(3) 0.7420(5) 0.0666(16) Uani 1 d . . .
C1D2 C 0.4208(4) 0.8445(4) 0.6463(6) 0.085(2) Uani 1 d . . .
C1D1 C 0.3438(4) 0.8008(4) 0.7506(5) 0.0745(18) Uani 1 d . . .
H1DA H 0.3232 0.7795 0.8054 0.080 Uiso 1 calc R . .
N1E1 N 0.3080(3) 0.8242(3) 0.6651(5) 0.0774(15) Uani 1 d . . .
C1E2 C 0.3574(4) 0.8515(5) 0.6012(6) 0.086(2) Uani 1 d . . .
C1Z2 C 0.3475(5) 0.8788(7) 0.5054(7) 0.126(4) Uani 1 d . . .
H1ZA H 0.3041 0.8808 0.4751 0.080 Uiso 1 calc R . .
C1H2 C 0.4068(6) 0.9024(10) 0.4591(9) 0.187(7) Uani 1 d . . .
H1HA H 0.4021 0.9237 0.3971 0.080 Uiso 1 calc R . .
CZ3 C 0.4735(7) 0.8965(11) 0.4990(9) 0.189(8) Uani 1 d . . .
C1E3 C 0.4798(5) 0.8703(6) 0.5965(7) 0.118(4) Uani 1 d . . .
H1EA H 0.5228 0.8701 0.6281 0.080 Uiso 1 calc R . .
C1F C 0.2356(4) 0.8186(6) 0.6552(8) 0.112(3) Uani 1 d . . .
H1F H -0.0016 -0.0013 0.0032 0.080 Uiso 1 d R . .
O1F O 0.2071(3) 0.8430(4) 0.5816(5) 0.119(2) Uani 1 d . . .
C1P C 0.5111(3) 0.7463(4) 0.9730(5) 0.0683(17) Uani 1 d . . .
O1P O 0.5526(2) 0.7938(2) 0.9796(4) 0.0758(13) Uani 1 d . . .
N2 N 0.5107(3) 0.6942(3) 1.0412(4) 0.0657(13) Uani 1 d . . .
H2 H 0.4815 0.6609 1.0369 0.080 Uiso 1 calc R . .
C2A C 0.5602(3) 0.6968(4) 1.1197(5) 0.0661(16) Uani 1 d . . .
C2B C 0.5462(3) 0.6938(4) 1.2166(6) 0.081(2) Uani 1 d . . .
H2B H 0.5854 0.6882 1.2563 0.080 Uiso 1 calc R . .
C2G C 0.4824(3) 0.6974(5) 1.2734(5) 0.081(2) Uani 1 d . . .
C2D2 C 0.4868(5) 0.6983(6) 1.3767(7) 0.115(3) Uani 1 d . . .
H2DB H 0.5300 0.6950 1.4076 0.080 Uiso 1 calc R . .
C2D1 C 0.4144(4) 0.6992(5) 1.2330(6) 0.100(3) Uani 1 d . . .
H2DA H 0.4084 0.6997 1.1639 0.080 Uiso 1 calc R . .
C2E1 C 0.3582(4) 0.7000(6) 1.2937(7) 0.116(3) Uani 1 d . . .
H2EA H 0.3143 0.6983 1.2649 0.080 Uiso 1 calc R . .
C2E2 C 0.4283(6) 0.7039(6) 1.4338(7) 0.122(3) Uani 1 d . . .
H2EB H 0.4327 0.7084 1.5029 0.080 Uiso 1 calc R . .
C2N C 0.3634(5) 0.7032(7) 1.3926(9) 0.131(4) Uani 1 d . . .
H2NA H 0.3241 0.7049 1.4328 0.080 Uiso 1 calc R . .
C2P C 0.6349(3) 0.6996(4) 1.0876(6) 0.0757(19) Uani 1 d . . .
O2P O 0.6783(2) 0.7279(3) 1.1430(4) 0.0981(17) Uani 1 d . . .
N3 N 0.6532(3) 0.6704(3) 1.0022(5) 0.0723(15) Uani 1 d . . .
H3 H 0.6232 0.6488 0.9664 0.080 Uiso 1 calc R . .
C3A C 0.7265(3) 0.6755(4) 0.9696(7) 0.083(2) Uani 1 d . . .
H3A H 0.7556 0.6625 1.0267 0.080 Uiso 1 calc R . .
C3B C 0.7405(4) 0.6227(5) 0.8841(10) 0.112(3) Uani 1 d . . .
H3B H 0.7036 0.6285 0.8343 0.080 Uiso 1 calc R . .
C3G2 C 0.8082(6) 0.6356(7) 0.8321(13) 0.212(9) Uani 1 d . . .
H3GA H 0.8149 0.6019 0.7805 0.080 Uiso 1 calc R . .
H3GB H 0.8455 0.6326 0.8796 0.080 Uiso 1 calc R . .
H3GC H 0.8078 0.6807 0.8028 0.080 Uiso 1 calc R . .
C3G1 C 0.7356(6) 0.5510(6) 0.9225(14) 0.163(6) Uani 1 d . . .
H3GD H 0.6891 0.5443 0.9485 0.080 Uiso 1 calc R . .
H3GE H 0.7411 0.5201 0.8661 0.080 Uiso 1 calc R . .
C3D C 0.7843(15) 0.5301(16) 1.000(2) 0.271(11) Uiso 1 d . . .
C3P C 0.7453(3) 0.7496(4) 0.9410(5) 0.0704(18) Uani 1 d . . .
O3P O 0.8036(2) 0.7705(3) 0.9548(4) 0.0837(14) Uani 1 d . . .
N4 N 0.6941(2) 0.7880(3) 0.8993(4) 0.0640(13) Uani 1 d . . .
H4 H 0.6558 0.7688 0.8816 0.080 Uiso 1 calc R . .
C4A C 0.7036(3) 0.8591(4) 0.8848(5) 0.0678(17) Uani 1 d . . .
C4B C 0.6957(3) 0.8925(4) 0.7943(5) 0.0695(17) Uani 1 d . . .
H4B H 0.7024 0.9399 0.7973 0.080 Uiso 1 calc R . .
C4G C 0.6791(3) 0.8672(4) 0.6970(4) 0.0634(16) Uani 1 d . . .
C4D1 C 0.6670(4) 0.7977(4) 0.6730(5) 0.0755(19) Uani 1 d . . .
H4DA H 0.6669 0.7643 0.7228 0.080 Uiso 1 calc R . .
C4D2 C 0.6794(3) 0.9147(4) 0.6201(5) 0.0722(18) Uani 1 d . . .
H4DB H 0.6874 0.9607 0.6354 0.080 Uiso 1 calc R . .
C4E1 C 0.6551(4) 0.7796(4) 0.5718(6) 0.088(2) Uani 1 d . . .
H4EA H 0.6474 0.7337 0.5557 0.080 Uiso 1 calc R . .
C4E2 C 0.6681(4) 0.8965(5) 0.5198(6) 0.085(2) Uani 1 d . . .
H4EB H 0.6696 0.9298 0.4699 0.080 Uiso 1 calc R . .
C4N C 0.6546(5) 0.8285(5) 0.4959(6) 0.092(2) Uani 1 d . . .
H4N H 0.6454 0.8158 0.4301 0.080 Uiso 1 calc R . .
C4P C 0.7176(4) 0.9023(4) 0.9731(4) 0.0702(18) Uani 1 d . . .
O4P O 0.7488(4) 0.9568(3) 0.9705(4) 0.116(2) Uani 1 d . . .
N5 N 0.6903(3) 0.8790(3) 1.0594(4) 0.0696(14) Uani 1 d . . .
H5 H 0.6686 0.8404 1.0577 0.080 Uiso 1 calc R . .
C5A C 0.6945(3) 0.9138(4) 1.1548(5) 0.0646(16) Uani 1 d . . .
H5A H 0.6994 0.9631 1.1411 0.080 Uiso 1 calc R . .
C5B C 0.6260(3) 0.9038(5) 1.2140(6) 0.086(2) Uani 1 d . . .
H5BA H 0.6175 0.8550 1.2225 0.080 Uiso 1 calc R . .
H5BB H 0.6312 0.9239 1.2801 0.080 Uiso 1 calc R . .
C5G C 0.5646(4) 0.9358(6) 1.1635(7) 0.101(3) Uani 1 d . . .
H5GA H 0.5647 0.9180 1.0948 0.080 Uiso 1 calc R . .
C5D1 C 0.4965(8) 0.9061(9) 1.2144(13) 0.176(5) Uiso 1 d . . .
C5D2 C 0.5687(8) 1.0121(7) 1.1544(14) 0.209(8) Uani 1 d . . .
H5DD H 0.5279 1.0290 1.1213 0.080 Uiso 1 calc R . .
H5DE H 0.6091 1.0243 1.1162 0.080 Uiso 1 calc R . .
H5DF H 0.5719 1.0322 1.2200 0.080 Uiso 1 calc R . .
C5P C 0.7585(3) 0.8910(4) 1.2078(6) 0.0732(18) Uani 1 d . . .
O5P O 0.8053(3) 0.8600(4) 1.1751(5) 0.118(2) Uani 1 d . . .
O6 O 0.7582(3) 0.9123(4) 1.3027(4) 0.107(2) Uani 1 d . . .
C6 C 0.8164(5) 0.8958(7) 1.3650(7) 0.121(4) Uani 1 d . . .
H6A H 0.8091 0.9142 1.4309 0.080 Uiso 1 calc R . .
H6C H 0.8577 0.9154 1.3368 0.080 Uiso 1 calc R . .
H6D H 0.8214 0.8467 1.3690 0.080 Uiso 1 calc R . .
O7 O 0.9009(4) 0.9135(4) 0.9662(8) 0.166(3) Uani 1 d . . .
HW1 H 0.054(4) -0.155(4) -0.091(6) 0.080 Uiso 1 d . . .
HW2 H -0.035(4) 0.165(3) 0.108(5) 0.080 Uiso 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01 C0 1.476(13) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
C02 C0 1.507(15) . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
C03 C0 1.504(16) . ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C03 H03C 0.9600 . ?
C0 O0 1.482(11) . ?
O0 C0P 1.332(9) . ?
C0P O0P 1.225(8) . ?
C0P N1 1.331(8) . ?
N1 C1A 1.460(8) . ?
N1 H1 0.8600 . ?
C1A C1B 1.525(9) . ?
C1A C1P 1.528(9) . ?
C1A H1A 0.9800 . ?
C1B C1G 1.484(9) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1G C1D1 1.317(9) . ?
C1G C1D2 1.429(10) . ?
C1D2 C1E2 1.369(10) . ?
C1D2 C1E3 1.410(11) . ?
C1D1 N1E1 1.410(9) . ?
C1D1 H1DA 0.9300 . ?
N1E1 C1E2 1.386(9) . ?
N1E1 C1F 1.404(10) . ?
C1E2 C1Z2 1.398(12) . ?
C1Z2 C1H2 1.378(15) . ?
C1Z2 H1ZA 0.9300 . ?
C1H2 CZ3 1.397(16) . ?
C1H2 H1HA 0.9300 . ?
CZ3 C1E3 1.402(14) . ?
C1E3 H1EA 0.9300 . ?
C1F O1F 1.222(11) . ?
C1P O1P 1.225(7) . ?
C1P N2 1.362(9) . ?
N2 C2A 1.418(8) . ?
N2 H2 0.8600 . ?
C2A C2B 1.322(10) . ?
C2A C2P 1.503(9) . ?
C2B C2G 1.447(10) . ?
C2B H2B 0.9300 . ?
C2G C2D2 1.382(12) . ?
C2G C2D1 1.418(10) . ?
C2D2 C2E2 1.367(13) . ?
C2D2 H2DB 0.9300 . ?
C2D1 C2E1 1.353(11) . ?
C2D1 H2DA 0.9300 . ?
C2E1 C2N 1.326(13) . ?
C2E1 H2EA 0.9300 . ?
C2E2 C2N 1.365(14) . ?
C2E2 H2EB 0.9300 . ?
C2N H2NA 0.9300 . ?
C2P O2P 1.245(8) . ?
C2P N3 1.321(9) . ?
N3 C3A 1.482(8) . ?
N3 H3 0.8600 . ?
C3A C3P 1.534(10) . ?
C3A C3B 1.559(14) . ?
C3A H3A 0.9800 . ?
C3B C3G1 1.487(15) . ?
C3B C3G2 1.501(14) . ?
C3B H3B 0.9800 . ?
C3G2 H3GA 0.9600 . ?
C3G2 H3GB 0.9600 . ?
C3G2 H3GC 0.9600 . ?
C3G1 C3D 1.45(3) . ?
C3G1 H3GD 0.9700 . ?
C3G1 H3GE 0.9700 . ?
C3P O3P 1.209(7) . ?
C3P N4 1.356(8) . ?
N4 C4A 1.407(8) . ?
N4 H4 0.8600 . ?
C4A C4B 1.381(10) . ?
C4A C4P 1.471(10) . ?
C4B C4G 1.425(9) . ?
C4B H4B 0.9300 . ?
C4G C4D2 1.381(9) . ?
C4G C4D1 1.407(10) . ?
C4D1 C4E1 1.415(10) . ?
C4D1 H4DA 0.9300 . ?
C4D2 C4E2 1.401(11) . ?
C4D2 H4DB 0.9300 . ?
C4E1 C4N 1.389(11) . ?
C4E1 H4EA 0.9300 . ?
C4E2 C4N 1.384(12) . ?
C4E2 H4EB 0.9300 . ?
C4N H4N 0.9300 . ?
C4P O4P 1.220(9) . ?
C4P N5 1.346(8) . ?
N5 C5A 1.444(8) . ?
N5 H5 0.8600 . ?
C5A C5P 1.490(9) . ?
C5A C5B 1.552(9) . ?
C5A H5A 0.9800 . ?
C5B C5G 1.497(11) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5G C5D2 1.491(16) . ?
C5G C5D1 1.586(18) . ?
C5G H5GA 0.9800 . ?
C5D2 H5DD 0.9600 . ?
C5D2 H5DE 0.9600 . ?
C5D2 H5DF 0.9600 . ?
C5P O5P 1.169(8) . ?
C5P O6 1.332(9) . ?
O6 C6 1.433(9) . ?
C6 H6A 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653809
