data_2014329
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 2006
_journal_volume 62
_journal_page_first o22
_journal_page_last o25
_publ_section_title
;
L-Isoleucyl-L-serine 0.33-hydrate,
L-phenylalanyl-L-serine and L-methionyl-L-serine
0.34-hydrate
;
loop_
_publ_author_name
'G\"orbitz, Carl Henrik'
'Bruvoll, Marius'
'Dizdarevic, Selma'
'Fimland, Nina'
'Hafizovic, Jasmina'
'Kalfj\/os, Helen Therese'
'Krivokapic, Alexander'
'Vestli, Kristian'
_chemical_formula_moiety 'C8 H16 N2 O4 S , 0.34H2 O'
_chemical_formula_sum 'C8 H16.68 N2 O4.34 S'
_chemical_formula_iupac 'C8 H16 N2 O4 S , 0.34H2 O'
_chemical_formula_weight 242.41
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
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'
_cell_length_a 16.791(4)
_cell_length_b 5.0711(11)
_cell_length_c 26.851(6)
_cell_angle_alpha 90.00
_cell_angle_beta 100.926(4)
_cell_angle_gamma 90.00
_cell_volume 2244.8(8)
_cell_formula_units_Z 8
_cell_measurement_temperature 105(2)
_exptl_crystal_density_diffrn 1.435
_diffrn_ambient_temperature 105(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
S1A 0.24104(12) 0.1459(4) 0.22534(6) 0.0377(5) Uani d D 1 . . S
O1A 0.4448(3) 0.4913(8) 0.41707(17) 0.0252(10) Uani d DU 1 . . O
O2A 0.6421(3) 0.0642(9) 0.49175(16) 0.0230(10) Uani d D 1 . . O
H5A 0.599(3) -0.017(14) 0.491(3) 0.035 Uiso d D 1 . . H
O3A 0.6330(3) -0.1281(8) 0.36837(17) 0.0226(10) Uani d D 1 . . O
O4A 0.7305(2) 0.1755(8) 0.38936(16) 0.0203(9) Uani d D 1 . . O
N1A 0.3084(3) 0.1692(10) 0.40402(16) 0.0162(10) Uani d D 1 . . N
H1A 0.2679 0.0558 0.3945 0.024 Uiso calc R 1 . . H
H2A 0.2899 0.3332 0.3985 0.024 Uiso calc R 1 . . H
H3A 0.3285 0.1480 0.4369 0.024 Uiso calc R 1 . . H
N2A 0.5199(2) 0.1497(10) 0.39587(18) 0.0194(10) Uani d D 1 . . N
H4A 0.5173 -0.0126 0.3864 0.023 Uiso calc R 1 . . H
C1A 0.3728(3) 0.1206(11) 0.37446(18) 0.0171(12) Uani d D 1 . . C
H11A 0.3844 -0.0688 0.3743 0.020 Uiso calc R 1 . . H
C2A 0.3436(3) 0.2167(13) 0.31965(18) 0.0222(13) Uani d D 1 . . C
H21A 0.3294 0.4019 0.3202 0.027 Uiso calc R 1 . . H
H22A 0.3878 0.2005 0.3012 0.027 Uiso calc R 1 . . H
C3A 0.2707(4) 0.0630(13) 0.2917(2) 0.0312(16) Uani d D 1 . . C
H31A 0.2251 0.0948 0.3083 0.037 Uiso calc R 1 . . H
H32A 0.2832 -0.1238 0.2946 0.037 Uiso calc R 1 . . H
C4A 0.1885(6) 0.4492(15) 0.2306(3) 0.059(3) Uani d D 1 . . C
H41A 0.1667 0.5155 0.1974 0.088 Uiso calc R 1 . . H
H42A 0.2256 0.5759 0.2487 0.088 Uiso calc R 1 . . H
H43A 0.1452 0.4187 0.2486 0.088 Uiso calc R 1 . . H
C5A 0.4498(3) 0.2695(10) 0.3986(2) 0.0163(12) Uani d D 1 . . C
C6A 0.6006(3) 0.2690(9) 0.40745(19) 0.0150(12) Uani d D 1 . . C
H61A 0.5987 0.4413 0.3907 0.018 Uiso calc R 1 . . H
C7A 0.6303(4) 0.3068(11) 0.4643(2) 0.0202(13) Uani d D 1 . . C
H71A 0.6811 0.4032 0.4697 0.024 Uiso calc R 1 . . H
H72A 0.5911 0.4128 0.4777 0.024 Uiso calc R 1 . . H
C8A 0.6582(3) 0.0913(10) 0.3859(2) 0.0190(13) Uani d D 1 . . C
S1B 0.47168(13) 0.7180(4) 0.27065(7) 0.0362(5) Uani d D 1 . . S
O1B 0.3519(2) 1.1794(8) 0.09606(19) 0.0262(10) Uani d D 1 . . O
O2B 0.1172(3) 1.2299(9) 0.01705(16) 0.0247(10) Uani d D 1 . . O
H5B 0.131(5) 1.350(12) 0.038(2) 0.037 Uiso d D 1 . . H
O3B 0.1468(3) 0.5314(7) 0.10009(18) 0.0220(10) Uani d D 1 . . O
O4B 0.0628(2) 0.8742(9) 0.09727(18) 0.0254(10) Uani d DU 1 . . O
N1B 0.4775(3) 0.8443(10) 0.07909(18) 0.0184(11) Uani d D 1 . . N
H1B 0.4509 0.8449 0.0471 0.028 Uiso calc R 1 . . H
H2B 0.5185 0.7304 0.0823 0.028 Uiso calc R 1 . . H
H3B 0.4967 1.0051 0.0875 0.028 Uiso calc R 1 . . H
N2B 0.2748(2) 0.8095(9) 0.09422(18) 0.0166(10) Uani d D 1 . . N
H4B 0.2745 0.6404 0.0966 0.020 Uiso calc R 1 . . H
C1B 0.4219(3) 0.7658(10) 0.11283(18) 0.0153(12) Uani d DU 1 . . C
H11B 0.4067 0.5805 0.1066 0.018 Uiso calc R 1 . . H
C2B 0.4653(4) 0.7985(13) 0.16800(19) 0.0234(13) Uani d D 1 . . C
H21B 0.5166 0.7052 0.1728 0.028 Uiso calc R 1 . . H
H22B 0.4769 0.9839 0.1746 0.028 Uiso calc R 1 . . H
C3B 0.4161(4) 0.6958(15) 0.2061(2) 0.0289(15) Uani d D 1 . . C
H31B 0.4015 0.5132 0.1983 0.035 Uiso calc R 1 . . H
H32B 0.3663 0.7969 0.2030 0.035 Uiso calc R 1 . . H
C4B 0.5428(4) 0.4551(14) 0.2712(3) 0.0317(16) Uani d D 1 . . C
H41B 0.5822 0.4612 0.3022 0.048 Uiso calc R 1 . . H
H42B 0.5697 0.4737 0.2429 0.048 Uiso calc R 1 . . H
H43B 0.5148 0.2894 0.2689 0.048 Uiso calc R 1 . . H
C5B 0.3461(3) 0.9373(10) 0.1004(2) 0.0196(13) Uani d D 1 . . C
C6B 0.1972(3) 0.9519(10) 0.0835(2) 0.0154(11) Uani d D 1 . . C
H61B 0.2009 1.1089 0.1051 0.018 Uiso calc R 1 . . H
C7B 0.1796(4) 1.0369(12) 0.0275(2) 0.0217(13) Uani d D 1 . . C
H71B 0.2288 1.1077 0.0187 0.026 Uiso calc R 1 . . H
H72B 0.1638 0.8834 0.0064 0.026 Uiso calc R 1 . . H
C8B 0.1309(3) 0.7736(10) 0.0951(2) 0.0171(13) Uani d D 1 . . C
O1W 0.5000 0.8124(12) 0.5000 0.0187(13) Uani d SD 1 . . O
H1W 0.470(3) 0.710(9) 0.4793(15) 0.028 Uiso d D 1 . . H
O2W 0.0000 0.718(3) 0.0000 0.018(5) Uani d SPD 0.355(18) . . O
H2W 0.017(8) 0.822(11) 0.0253(13) 0.028 Uiso d PD 0.355(18) . . 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
S1A 0.0396(11) 0.0502(11) 0.0212(7) 0.0045(10) 0.0000(7) -0.0035(8)
O1A 0.027(2) 0.0173(19) 0.031(2) 0.0044(18) 0.0070(18) -0.0097(18)
O2A 0.018(2) 0.026(2) 0.025(2) -0.0040(19) 0.0020(19) 0.0038(19)
O3A 0.019(2) 0.016(2) 0.034(2) 0.0021(18) 0.0055(19) -0.0041(18)
O4A 0.012(2) 0.015(2) 0.035(2) 0.0002(17) 0.0076(17) -0.0005(19)
N1A 0.011(2) 0.017(2) 0.020(2) 0.001(2) 0.0032(18) -0.001(2)
N2A 0.018(2) 0.014(2) 0.026(2) 0.000(2) 0.003(2) -0.003(2)
C1A 0.018(3) 0.013(2) 0.022(3) 0.002(2) 0.007(2) -0.002(2)
C2A 0.020(3) 0.025(3) 0.022(3) 0.000(3) 0.007(2) 0.005(3)
C3A 0.041(4) 0.024(3) 0.025(3) -0.015(3) -0.005(3) -0.004(3)
C4A 0.088(8) 0.029(4) 0.044(5) 0.006(5) -0.027(5) 0.006(4)
C5A 0.014(3) 0.014(3) 0.021(3) -0.001(2) 0.003(2) 0.004(2)
C6A 0.011(3) 0.011(3) 0.024(3) 0.003(2) 0.006(2) 0.001(2)
C7A 0.015(3) 0.019(3) 0.027(3) -0.001(2) 0.001(2) -0.002(2)
C8A 0.025(3) 0.013(3) 0.019(3) 0.007(2) 0.003(2) 0.000(2)
S1B 0.0547(12) 0.0291(9) 0.0269(8) 0.0042(9) 0.0127(8) 0.0011(7)
O1B 0.015(2) 0.015(2) 0.050(3) -0.0010(19) 0.010(2) 0.001(2)
O2B 0.025(2) 0.023(2) 0.025(2) 0.011(2) 0.0012(19) 0.001(2)
O3B 0.014(2) 0.015(2) 0.038(3) -0.0006(17) 0.0062(19) 0.0007(19)
O4B 0.012(2) 0.025(2) 0.042(2) 0.0062(18) 0.0127(18) 0.0060(19)
N1B 0.015(3) 0.018(2) 0.024(2) -0.004(2) 0.008(2) 0.000(2)
N2B 0.009(2) 0.011(2) 0.029(3) 0.0012(19) 0.001(2) 0.002(2)
C1B 0.009(2) 0.014(2) 0.022(2) 0.000(2) 0.002(2) 0.001(2)
C2B 0.021(3) 0.026(3) 0.024(3) -0.005(3) 0.006(3) 0.000(3)
C3B 0.021(3) 0.033(4) 0.033(3) 0.008(3) 0.008(3) 0.002(3)
C4B 0.032(4) 0.037(4) 0.027(3) -0.002(3) 0.005(3) 0.006(3)
C5B 0.020(3) 0.014(3) 0.025(3) -0.002(2) 0.005(3) 0.001(2)
C6B 0.008(3) 0.014(3) 0.024(3) 0.003(2) 0.005(2) 0.003(2)
C7B 0.023(3) 0.019(3) 0.025(3) 0.001(3) 0.007(3) 0.003(3)
C8B 0.009(3) 0.021(3) 0.021(3) 0.004(2) 0.002(2) 0.002(2)
O1W 0.015(3) 0.015(3) 0.025(3) 0.000 0.002(2) 0.000
O2W 0.018(9) 0.018(8) 0.017(8) 0.000 0.001(6) 0.000
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
S1A C4A . 1.792(7) ?
S1A C3A . 1.807(6) ?
O1A C5A . 1.239(6) ?
O2A C7A . 1.429(6) ?
O2A H5A . 0.84(3) ?
O3A C8A . 1.250(6) ?
O4A C8A . 1.273(6) ?
N1A C1A . 1.479(6) ?
N1A H1A . 0.8900 ?
N1A H2A . 0.8900 ?
N1A H3A . 0.8900 ?
N2A C5A . 1.340(6) ?
N2A C6A . 1.462(6) ?
N2A H4A . 0.8600 ?
C1A C5A . 1.531(6) ?
C1A C2A . 1.539(6) ?
C1A H11A . 0.9800 ?
C2A C3A . 1.523(7) ?
C2A H21A . 0.9700 ?
C2A H22A . 0.9700 ?
C3A H31A . 0.9700 ?
C3A H32A . 0.9700 ?
C4A H41A . 0.9600 ?
C4A H42A . 0.9600 ?
C4A H43A . 0.9600 ?
C6A C8A . 1.515(6) ?
C6A C7A . 1.526(7) ?
C6A H61A . 0.9800 ?
C7A H71A . 0.9700 ?
C7A H72A . 0.9700 ?
S1B C4B . 1.788(7) ?
S1B C3B . 1.810(6) ?
O1B C5B . 1.239(6) ?
O2B C7B . 1.423(6) ?
O2B H5B . 0.83(3) ?
O3B C8B . 1.258(6) ?
O4B C8B . 1.263(6) ?
N1B C1B . 1.474(6) ?
N1B H1B . 0.8900 ?
N1B H2B . 0.8900 ?
N1B H3B . 0.8900 ?
N2B C5B . 1.344(6) ?
N2B C6B . 1.469(6) ?
N2B H4B . 0.8600 ?
C1B C5B . 1.525(6) ?
C1B C2B . 1.531(6) ?
C1B H11B . 0.9800 ?
C2B C3B . 1.523(7) ?
C2B H21B . 0.9700 ?
C2B H22B . 0.9700 ?
C3B H31B . 0.9700 ?
C3B H32B . 0.9700 ?
C4B H41B . 0.9600 ?
C4B H42B . 0.9600 ?
C4B H43B . 0.9600 ?
C6B C8B . 1.512(6) ?
C6B C7B . 1.538(7) ?
C6B H61B . 0.9800 ?
C7B H71B . 0.9700 ?
C7B H72B . 0.9700 ?
O1W H1W . 0.85(3) ?
O2W H2W . 0.87(3) ?