#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100767.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_8100767
loop_
_publ_author_name
'Makker, J.'
'Kumar, S.'
Dey,S.
'Singh, T.P.'
_publ_section_title
;
Crystal structure of Boc-Trp-\DPhe-OH, C₂₅H₂₆N₃O₅
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               566
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C25 H26 N3 O5'
_chemical_formula_structural     'C25 H26 N3 O5'
_chemical_formula_sum            'C25 H26 N3 O5'
_chemical_formula_weight         448.46
_chemical_name_common
;
butyloxycarbonyl-tryptophan-dehydro-phenylalanyl-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                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.4860(10)
_cell_length_b                   10.8230(10)
_cell_length_c                   23.3220(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2394.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.24
_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               8100767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_thermal_displace_type
C0 C -0.1514(4) 0.3040(3) 1.20278(14) 0.0621(8) Uani
C01 C -0.2796(7) 0.2761(7) 1.1681(3) 0.108(2) Uani
H01A H -0.300(5) 0.338(5) 1.145(2) 0.080 Uiso
H01B H -0.329(5) 0.240(4) 1.194(2) 0.080 Uiso
H01C H -0.243(5) 0.201(4) 1.141(2) 0.080 Uiso
C02 C -0.1719(7) 0.4111(4) 1.2433(2) 0.085(2) Uani
H02A H -0.086(5) 0.434(5) 1.254(2) 0.080 Uiso
H02B H -0.234(5) 0.398(4) 1.275(2) 0.080 Uiso
H02C H -0.206(5) 0.486(5) 1.221(2) 0.080 Uiso
C03 C -0.1014(7) 0.1925(4) 1.236(2) 0.091(2) Uani
H03A H -0.009(5) 0.224(4) 1.265(2) 0.080 Uiso
H03B H -0.062(5) 0.132(4) 1.212(2) 0.080 Uiso
H03C H -0.159(5) 0.168(4) 1.268(2) 0.080 Uiso
O0 O -0.0308(3) 0.3291(2) 1.1651(1) 0.0639(6) Uani
C0P C -0.0329(3) 0.4256(3) 1.1290(1) 0.0515(6) Uani
O0P O -0.1276(3) 0.4994(2) 1.1250(1) 0.0716(7) Uani
N1 N 0.0892(3) 0.4310(2) 1.0993(1) 0.0543(6) Uani
H1 H 0.167(5) 0.365(4) 1.102(2) 0.080 Uiso
C1A C 0.1096(3) 0.5248(2) 1.0555(1) 0.0477(6) Uani
H1A H 0.031(5) 0.576(4) 1.059(2) 0.080 Uiso
C1B C 0.2495(4) 0.5949(3) 1.0615(2) 0.0582(7) Uani
H1BA H 0.286(5) 0.607(4) 1.106(2) 0.080 Uiso
H1BB H 0.330(5) 0.555(4) 1.047(2) 0.080 Uiso
C1G C 0.2383(4) 0.7167(3) 1.0321(2) 0.0566(7) Uani
C1D1 C 0.2866(4) 0.7500(4) 0.9799(2) 0.0703(10) Uani
H1DA H 0.328(5) 0.702(4) 0.956(2) 0.080 Uiso
C1D2 C 0.1571(4) 0.8211(3) 1.0530(2) 0.0572(7) Uani
N1E1 N 0.2414(4) 0.8669(3) 0.9660(2) 0.080(2) Uani
H1EA H 0.256(5) 0.909(5) 0.934(2) 0.080 Uiso
C1E2 C 0.1622(4) 0.9123(3) 1.0101(2) 0.069(2) Uani
C1Z2 C 0.0931(6) 1.0261(3) 1.017(3) 0.089(2) Uani
H1ZA H 0.099(5) 1.081(5) 0.986(2) 0.080 Uiso
C1H2 C 0.0209(7) 1.0445(4) 1.066(3) 0.104(2) Uani
H1H H -0.014(5) 1.140(4) 1.070(2) 0.080 Uiso
C1Z3 C 0.0146(7) 0.9546(5) 1.1091(2) 0.101(2) Uani
H1ZB H -0.027(5) 0.962(4) 1.142(2) 0.080 Uiso
C1E3 C 0.0823(5) 0.8430(4) 1.1029(2) 0.0733(10) Uani
H1EB H 0.089(5) 0.778(4) 1.129(2) 0.080 Uiso
C1P C 0.0984(3) 0.4610(2) 0.9965(1) 0.0448(6) Uani
O1P O 0.1769(3) 0.3775(2) 0.9824(9) 0.0626(6) Uani
N2 N -0.0055(2) 0.5003(2) 0.9622(9) 0.0455(5) Uani
H2 H -0.051(5) 0.552(5) 0.9754(2) 0.080 Uiso
C2A C -0.0536(3) 0.4269(2) 0.915(1) 0.0449(5) Uani
C2B C -0.0379(3) 0.4560(3) 0.8596(1) 0.0536(7) Uani
H2B H -0.087(4) 0.400(4) 0.830(2) 0.080 Uiso
C2G C 0.0359(4) 0.5591(3) 0.8316(4) 0.0625(8) Uani
C2D1 C 0.0734(5) 0.5427(4) 0.7760(2) 0.0801(11) Uani
H2DA H 0.042(5) 0.467(5) 0.759(2) 0.080 Uiso
C2D2 C 0.0671(8) 0.6710(4) 0.8578(2) 0.111(2) Uani
H2DB H 0.0408 0.6859 0.8955 0.080 Uiso
C2E1 C 0.1448(6) 0.6313(6) 0.7445(2) 0.103(2) Uani
H2EA H 0.165(5) 0.615(4) 0.707(2) 0.080 Uiso
C2E2 C 0.1381(10) 0.7598(6) 0.8265(3) 0.154(4) Uani
H2EB H 0.1575 0.8359 0.8433 0.080 Uiso
C2N C 0.1814(7) 0.7376(6) 0.7702(3) 0.122(2) Uani
H2N H 0.2350 0.7959 0.7507 0.080 Uiso
C2P C -0.1298(3) 0.3103(2) 0.9296(2) 0.0511(6) Uani
O2P O -0.1427(3) 0.2918(2) 0.9851(2) 0.0600(5) Uani
O3T O -0.1757(3) 0.2415(2) 0.89336(10) 0.0750(8) Uani
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
C0 O0 1.468(4) . no
C0 C01 1.491(7) . no
C0 C02 1.507(5) . no
C0 C03 1.513(5) . no
C01 H01A 0.88(5) . no
C01 H01B 0.87(5) . no
C01 H01C 1.09(5) . no
C02 H02A 0.88(5) . no
C02 H02B 0.96(5) . no
C02 H02C 1.01(5) . no
C03 H03A 1.15(5) . no
C03 H03B 0.94(5) . no
C03 H03C 0.97(5) . no
O0 C0P 1.342(3) . no
C0P O0P 1.206(4) . no
C0P N1 1.351(4) . no
N1 C1A 1.453(3) . no
N1 H1 1.03(5) . no
C1A C1P 1.535(4) . no
C1A C1B 1.535(4) . no
C1A H1A 0.93(5) . no
C1B C1G 1.490(5) . no
C1B H1BA 1.10(4) . no
C1B H1BB 0.94(5) . no
C1G C1D1 1.351(5) . no
C1G C1D2 1.451(5) . no
C1D1 N1E1 1.374(6) . no
C1D1 H1DA 0.86(5) . no
C1D2 C1E3 1.384(5) . no
C1D2 C1E2 1.407(5) . no
N1E1 C1E2 1.364(6) . no
N1E1 H1EA 0.88(5) . no
C1E2 C1Z2 1.404(6) . no
C1Z2 C1H2 1.365(9) . no
C1Z2 H1ZA 0.93(5) . no
C1H2 C1Z3 1.389(9) . no
C1H2 H1H 1.09(4) . no
C1Z3 C1E3 1.375(6) . no
C1Z3 H1ZB 0.86(5) . no
C1E3 H1EB 0.93(5) . no
C1P O1P 1.218(3) . no
C1P N2 1.344(3) . no
N2 C2A 1.435(3) . yes
N2 H2 0.77(5) . no
C2A C2B 1.335(4) . yes
C2A C2P 1.494(4) . yes
C2B C2G 1.470(4) . no
C2B H2B 1.03(4) . no
C2G C2D1 1.379(5) . no
C2G C2D2 1.389(6) . no
C2D1 C2E1 1.372(7) . no
C2D1 H2DA 0.94(5) . no
C2D2 C2E2 1.381(7) . no
C2D2 H2DB 0.9300 . no
C2E1 C2N 1.342(9) . no
C2E1 H2EA 0.90(4) . no
C2E2 C2N 1.398(10) . no
C2E2 H2EB 0.9300 . no
C2N H2N 0.9300 . no
C2P O3T 1.208(4) . no
C2P O2P 1.316(4) . yes
