#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/03/8100353.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_8100353
loop_
_publ_author_name
'Makker, J.'
'Dey, S.'
'Kumar, P.'
'Singh, T. P.'
_publ_section_title
;
Crystal structure of Boc-L-Ile-\DPhe-Ile-OCH₃, C₂₇H₄₁N₃O₆ 
· H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              179
_journal_page_last               180
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C27 H41 N3 O6 , H2 O'
_chemical_formula_sum            'C27 H43 N3 O7'
_chemical_formula_weight         521.6
_chemical_name_common
;
butyloxycarbonyl-isoleucyl-dehydro-phenylalanyl-isoleucine methyl ester
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   12.2020(10)
_cell_length_b                   27.7900(10)
_cell_length_c                   9.1280(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3095.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.081
_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               8100353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C 1.2262(10) 0.9779(2) 1.5840(11) 0.150(4) Uani 1 d . . .
H01A H 1.1675 0.9932 1.5315 0.080 Uiso 1 calc R . .
H01B H 1.2735 1.0021 1.6245 0.080 Uiso 1 calc R . .
H01C H 1.1965 0.9586 1.6616 0.080 Uiso 1 calc R . .
C02 C 1.3946(8) 0.9322(3) 1.5477(16) 0.187(5) Uani 1 d . . .
H02A H 1.4492 0.9301 1.4723 0.080 Uiso 1 calc R . .
H02B H 1.3862 0.9013 1.5937 0.080 Uiso 1 calc R . .
H02C H 1.4168 0.9555 1.6195 0.080 Uiso 1 calc R . .
C03 C 1.3125(11) 0.9746(3) 1.3469(12) 0.145(3) Uani 1 d . . .
H03A H 1.2464 0.9776 1.2904 0.080 Uiso 1 calc R . .
H03B H 1.3670 0.9581 1.2902 0.080 Uiso 1 calc R . .
H03C H 1.3389 1.0061 1.3721 0.080 Uiso 1 calc R . .
C0 C 1.2895(6) 0.94701(17) 1.4827(7) 0.1038(18) Uani 1 d . . .
O0 O 1.2214(3) 0.90571(10) 1.4571(4) 0.0782(8) Uani 1 d . . .
C0P C 1.2518(3) 0.86941(12) 1.3690(4) 0.0581(7) Uani 1 d . . .
O0P O 1.3277(3) 0.87038(13) 1.2845(5) 0.1013(13) Uani 1 d . . .
N1 N 1.18460(19) 0.83195(8) 1.3874(3) 0.0445(5) Uani 1 d . . .
H1 H 1.1336 0.8340 1.4521 0.080 Uiso 1 calc R . .
C1A C 1.1942(2) 0.78808(8) 1.3028(2) 0.0375(5) Uani 1 d . . .
H1A H 1.2488 0.7936 1.2258 0.080 Uiso 1 calc R . .
C1B C 1.2333(2) 0.74478(10) 1.3965(3) 0.0458(6) Uani 1 d . . .
H1B H 1.2404 0.7172 1.3302 0.080 Uiso 1 calc R . .
C1G2 C 1.1501(3) 0.73088(13) 1.5136(4) 0.0612(8) Uani 1 d . . .
H1GA H 1.1431 0.7574 1.5820 0.080 Uiso 1 calc R . .
H1GB H 1.0794 0.7263 1.4671 0.080 Uiso 1 calc R . .
C1D C 1.1780(6) 0.6860(2) 1.5984(6) 0.0981(16) Uani 1 d . . .
H1DA H 1.1220 0.6800 1.6699 0.080 Uiso 1 calc R . .
H1DB H 1.2471 0.6903 1.6469 0.080 Uiso 1 calc R . .
H1DC H 1.1827 0.6592 1.5324 0.080 Uiso 1 calc R . .
C1G1 C 1.3475(3) 0.75541(18) 1.4569(5) 0.0762(11) Uani 1 d . . .
H1GC H 1.3957 0.7637 1.3777 0.080 Uiso 1 calc R . .
H1GD H 1.3751 0.7274 1.5064 0.080 Uiso 1 calc R . .
H1GE H 1.3434 0.7818 1.5246 0.080 Uiso 1 calc R . .
C1P C 1.08508(18) 0.77740(8) 1.2286(2) 0.0342(4) Uani 1 d . . .
O1P O 0.99884(15) 0.79462(7) 1.2674(2) 0.0459(4) Uani 1 d . . .
N2 N 1.09162(16) 0.74551(7) 1.1150(2) 0.0359(4) Uani 1 d . . .
H2 H 1.1543 0.7335 1.0920 0.080 Uiso 1 calc R . .
C2A C 0.99775(19) 0.73181(8) 1.0344(3) 0.0374(5) Uani 1 d . . .
C2B C 0.9746(2) 0.68646(10) 0.9966(3) 0.0483(6) Uani 1 d . . .
H2B H 0.9142 0.6826 0.9356 0.080 Uiso 1 calc R . .
C2G C 1.0318(3) 0.64182(9) 1.0382(4) 0.0529(7) Uani 1 d . . .
C2D1 C 1.0882(3) 0.63574(11) 1.1715(4) 0.0636(9) Uani 1 d . . .
H2DA H 1.0925 0.6611 1.2376 0.080 Uiso 1 calc R . .
C2D2 C 1.0272(5) 0.60342(13) 0.9428(6) 0.0840(13) Uani 1 d . . .
H2DB H 0.9913 0.6071 0.8536 0.080 Uiso 1 calc R . .
C2E1 C 1.1373(4) 0.59214(14) 1.2044(6) 0.0809(13) Uani 1 d . . .
H2EA H 1.1733 0.5882 1.2934 0.080 Uiso 1 calc R . .
C2E2 C 1.0748(6) 0.55944(15) 0.9760(8) 0.1032(18) Uani 1 d . . .
H2EB H 1.0678 0.5335 0.9123 0.080 Uiso 1 calc R . .
C2N C 1.1330(5) 0.55479(15) 1.1062(8) 0.0966(16) Uani 1 d . . .
H2N H 1.1693 0.5262 1.1270 0.080 Uiso 1 calc R . .
C2P C 0.9259(2) 0.77173(8) 0.9753(3) 0.0375(5) Uani 1 d . . .
O2P O 0.82633(16) 0.76643(7) 0.9689(3) 0.0517(5) Uani 1 d . . .
N3 N 0.97954(17) 0.81051(8) 0.9291(2) 0.0395(5) Uani 1 d . . .
H3 H 1.0498 0.8111 0.9367 0.080 Uiso 1 calc R . .
C3A C 0.9244(2) 0.85187(9) 0.8665(3) 0.0438(6) Uani 1 d . . .
H3A H 0.8458 0.8447 0.8644 0.080 Uiso 1 calc R . .
C3B C 0.9403(5) 0.89770(12) 0.9595(4) 0.0862(16) Uani 1 d . . .
H3B H 0.9098 0.9248 0.9044 0.080 Uiso 1 calc R . .
C3G1 C 1.0574(9) 0.9082(2) 0.9884(11) 0.154(4) Uani 1 d . . .
H3GA H 1.0705 0.8942 1.0841 0.080 Uiso 1 calc R . .
H3GB H 1.0962 0.8878 0.9197 0.080 Uiso 1 calc R . .
C3G2 C 0.8721(8) 0.8917(2) 1.0994(5) 0.137(4) Uani 1 d . . .
H3GC H 0.8708 0.9215 1.1523 0.080 Uiso 1 calc R . .
H3GD H 0.9042 0.8671 1.1596 0.080 Uiso 1 calc R . .
H3GE H 0.7986 0.8826 1.0739 0.080 Uiso 1 calc R . .
C3D C 1.1132(12) 0.9466(6) 0.990(3) 0.42(3) Uani 1 d . . .
H3DA H 1.0648 0.9738 0.9929 0.080 Uiso 1 calc R . .
H3DB H 1.1578 0.9482 0.9036 0.080 Uiso 1 calc R . .
H3DC H 1.1594 0.9469 1.0753 0.080 Uiso 1 calc R . .
C3P C 0.9617(2) 0.85891(9) 0.7093(3) 0.0414(5) Uani 1 d . . .
O3P O 1.0387(2) 0.83898(9) 0.6540(2) 0.0617(6) Uani 1 d . . .
O4 O 0.8979(2) 0.88975(9) 0.6396(2) 0.0630(6) Uani 1 d . . .
C4 C 0.9252(4) 0.89885(16) 0.4881(3) 0.0706(10) Uani 1 d . . .
H4TA H 0.9645 0.9287 0.4808 0.080 Uiso 1 calc R . .
H4TB H 0.8592 0.9007 0.4313 0.080 Uiso 1 calc R . .
H4TC H 0.9702 0.8732 0.4517 0.080 Uiso 1 calc R . .
O5 O 1.2153(3) 0.80679(18) 0.8712(5) 0.1035(13) Uani 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 1.481(10) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9600 . ?
C01 H01C 0.9600 . ?
C02 C0 1.471(11) . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
C03 C0 1.485(11) . ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C03 H03C 0.9600 . ?
C0 O0 1.436(4) . ?
O0 C0P 1.342(4) . ?
C0P O0P 1.206(4) . ?
C0P N1 1.336(4) . ?
N1 C1A 1.448(3) . ?
N1 H1 0.8600 . ?
C1A C1P 1.523(3) . ?
C1A C1B 1.552(4) . ?
C1A H1A 0.9800 . ?
C1B C1G2 1.524(4) . ?
C1B C1G1 1.527(4) . ?
C1B H1B 0.9800 . ?
C1G2 C1D 1.507(5) . ?
C1G2 H1GA 0.9700 . ?
C1G2 H1GB 0.9700 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C1G1 H1GC 0.9600 . ?
C1G1 H1GD 0.9600 . ?
C1G1 H1GE 0.9600 . ?
C1P O1P 1.209(3) . ?
C1P N2 1.366(3) . ?
N2 C2A 1.414(3) . ?
N2 H2 0.8600 . ?
C2A C2B 1.337(4) . ?
C2A C2P 1.513(3) . ?
C2B C2G 1.473(4) . ?
C2B H2B 0.9300 . ?
C2G C2D2 1.379(5) . ?
C2G C2D1 1.408(5) . ?
C2D1 C2E1 1.385(5) . ?
C2D1 H2DA 0.9300 . ?
C2D2 C2E2 1.387(6) . ?
C2D2 H2DB 0.9300 . ?
C2E1 C2N 1.372(8) . ?
C2E1 H2EA 0.9300 . ?
C2E2 C2N 1.391(9) . ?
C2E2 H2EB 0.9300 . ?
C2N H2N 0.9300 . ?
C2P O2P 1.226(3) . ?
C2P N3 1.329(3) . ?
N3 C3A 1.449(3) . ?
N3 H3 0.8600 . ?
C3A C3P 1.518(3) . ?
C3A C3B 1.543(4) . ?
C3A H3A 0.9800 . ?
C3B C3G1 1.483(12) . ?
C3B C3G2 1.533(8) . ?
C3B H3B 0.9800 . ?
C3G1 C3D 1.264(16) . ?
C3G1 H3GA 0.9700 . ?
C3G1 H3GB 0.9700 . ?
C3G2 H3GC 0.9600 . ?
C3G2 H3GD 0.9600 . ?
C3G2 H3GE 0.9600 . ?
C3D H3DA 0.9600 . ?
C3D H3DB 0.9600 . ?
C3D H3DC 0.9600 . ?
C3P O3P 1.202(3) . ?
C3P O4 1.321(3) . ?
O4 C4 1.445(4) . ?
C4 H4TA 0.9600 . ?
C4 H4TB 0.9600 . ?
C4 H4TC 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653813
