#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100618.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_7100618
loop_
_publ_author_name
'Ghasparian, Arin'
'Möhle, Kerstin'
'Linden, Anthony'
'Robinson, John, A.'
_publ_section_title
;
Crystal Structure of an NPNA-Repeat Motif from the
Circumsporozoite Protein of the Malaria Parasite Plasmodium falciparum
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510812h
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C21 H34 N8 O8, 3(H2 O)'
_chemical_formula_sum            'C21 H40 N8 O11'
_chemical_formula_weight         580.59
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                86.798(3)
_cell_angle_beta                 79.255(3)
_cell_angle_gamma                79.767(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6005(3)
_cell_length_b                   9.0722(4)
_cell_length_c                   10.5034(5)
_cell_measurement_temperature    160(1)
_cell_volume                     700.03(5)
_diffrn_ambient_temperature      160(1)
_exptl_crystal_density_diffrn    1.377
_refine_diff_density_rms         0.064
_cod_database_code               7100618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 1.0253(3) -0.1612(3) 1.0200(2) 0.0268(5) Uani 1 1 d . . .
O6 O 0.7981(3) -0.1081(3) 0.7132(2) 0.0290(5) Uani 1 1 d . . .
O9 O 0.3275(3) 0.1927(3) 0.7515(3) 0.0354(6) Uani 1 1 d . . .
O12 O 0.6520(4) 0.2466(3) 0.3096(2) 0.0323(6) Uani 1 1 d . . .
O15 O 0.4568(3) -0.0863(3) 0.3346(3) 0.0361(6) Uani 1 1 d . . .
O17 O 1.4173(4) -0.3051(3) 1.0597(3) 0.0369(6) Uani 1 1 d . . .
O21 O 0.9864(3) 0.2141(3) 0.6253(2) 0.0277(5) Uani 1 1 d . . .
O27 O 0.3815(3) 0.5834(3) 0.6395(2) 0.0323(6) Uani 1 1 d . . .
N1 N 1.1987(4) -0.4460(3) 1.0867(3) 0.0276(6) Uani 1 1 d . . .
H1 H 1.1342 -0.5041 1.1385 0.033 Uiso 1 1 calc R . .
N4 N 1.1420(4) -0.2021(3) 0.8091(3) 0.0243(6) Uani 1 1 d . . .
H4 H 1.2081 -0.2659 0.7517 0.029 Uiso 1 1 calc R . .
N7 N 0.7621(3) 0.0744(3) 0.8579(3) 0.0216(6) Uani 1 1 d . . .
N10 N 0.6142(4) 0.2213(3) 0.6582(3) 0.0220(6) Uani 1 1 d . . .
H10 H 0.7282 0.2071 0.6689 0.026 Uiso 1 1 calc R . .
N13 N 0.6981(4) 0.0447(3) 0.4419(3) 0.0261(6) Uani 1 1 d . . .
H13 H 0.6899 0.0089 0.5220 0.031 Uiso 1 1 calc R . .
N16 N 0.6694(5) -0.1637(4) 0.1617(3) 0.0357(7) Uani 1 1 d D . .
H161 H 0.787(7) -0.163(5) 0.113(5) 0.042(12) Uiso 1 1 d . . .
H162 H 0.603(8) -0.206(7) 0.126(6) 0.074(18) Uiso 1 1 d D . .
N22 N 1.2087(4) 0.1518(4) 0.4546(3) 0.0288(7) Uani 1 1 d . . .
H221 H 1.287(6) 0.088(5) 0.413(4) 0.028(11) Uiso 1 1 d . . .
H222 H 1.168(7) 0.225(7) 0.416(5) 0.042(13) Uiso 1 1 d . . .
N28 N 0.6568(5) 0.6191(4) 0.6713(3) 0.0353(7) Uani 1 1 d . . .
H281 H 0.601(6) 0.696(6) 0.725(5) 0.042(12) Uiso 1 1 d . . .
H282 H 0.772(7) 0.600(5) 0.641(4) 0.029(10) Uiso 1 1 d . . .
C2 C 1.1655(5) -0.4145(3) 0.9562(3) 0.0249(7) Uani 1 1 d . . .
H2 H 1.2789 -0.4515 0.8934 0.030 Uiso 1 1 calc R . .
C3 C 1.1078(4) -0.2464(4) 0.9323(3) 0.0203(7) Uani 1 1 d . . .
C5 C 1.0731(4) -0.0503(3) 0.7656(3) 0.0215(7) Uani 1 1 d . . .
H5 H 1.1054 0.0247 0.8197 0.026 Uiso 1 1 calc R . .
C6 C 0.8661(4) -0.0299(3) 0.7781(3) 0.0222(7) Uani 1 1 d . . .
C8 C 0.5628(4) 0.1001(4) 0.8730(3) 0.0250(7) Uani 1 1 d . . .
H8 H 0.5174 0.0031 0.8937 0.030 Uiso 1 1 calc R . .
C9 C 0.4914(4) 0.1761(4) 0.7541(3) 0.0234(7) Uani 1 1 d . . .
C11 C 0.5719(4) 0.2920(4) 0.5381(3) 0.0233(7) Uani 1 1 d . . .
H11 H 0.4365 0.3152 0.5472 0.028 Uiso 1 1 calc R . .
C12 C 0.6451(4) 0.1924(4) 0.4204(3) 0.0231(7) Uani 1 1 d . . .
C14 C 0.7686(4) -0.0558(4) 0.3348(3) 0.0252(7) Uani 1 1 d . . .
H14 H 0.8443 -0.0021 0.2656 0.030 Uiso 1 1 calc R . .
C15 C 0.6166(5) -0.1024(4) 0.2760(3) 0.0273(7) Uani 1 1 d . . .
C17 C 1.3263(5) -0.3881(4) 1.1300(4) 0.0307(8) Uani 1 1 d . . .
C18 C 1.3527(6) -0.4335(5) 1.2655(4) 0.0400(9) Uani 1 1 d . . .
H181 H 1.3757 -0.3477 1.3087 0.060 Uiso 1 1 calc R . .
H182 H 1.4566 -0.5153 1.2628 0.060 Uiso 1 1 calc R . .
H183 H 1.2431 -0.4673 1.3136 0.060 Uiso 1 1 calc R . .
C19 C 1.0144(6) -0.4945(5) 0.9340(4) 0.0417(10) Uani 1 1 d . . .
H191 H 0.9029 -0.4584 0.9952 0.063 Uiso 1 1 calc R . .
H192 H 1.0502 -0.6026 0.9474 0.063 Uiso 1 1 calc R . .
H193 H 0.9927 -0.4739 0.8451 0.063 Uiso 1 1 calc R . .
C20 C 1.1642(5) -0.0325(4) 0.6248(3) 0.0248(7) Uani 1 1 d . . .
H201 H 1.2976 -0.0552 0.6194 0.030 Uiso 1 1 calc R . .
H202 H 1.1300 -0.1067 0.5724 0.030 Uiso 1 1 calc R . .
C21 C 1.1141(4) 0.1217(4) 0.5673(3) 0.0229(7) Uani 1 1 d . . .
C23 C 0.8259(5) 0.1793(4) 0.9346(3) 0.0272(7) Uani 1 1 d . . .
H231 H 0.9225 0.2273 0.8808 0.033 Uiso 1 1 calc R . .
H232 H 0.8728 0.1273 1.0100 0.033 Uiso 1 1 calc R . .
C24 C 0.6554(5) 0.2941(4) 0.9781(3) 0.0296(8) Uani 1 1 d . . .
H241 H 0.6417 0.3764 0.9129 0.036 Uiso 1 1 calc R . .
H242 H 0.6584 0.3369 1.0622 0.036 Uiso 1 1 calc R . .
C25 C 0.5018(5) 0.2025(4) 0.9907(3) 0.0301(8) Uani 1 1 d . . .
H251 H 0.3840 0.2680 0.9865 0.036 Uiso 1 1 calc R . .
H252 H 0.4909 0.1432 1.0730 0.036 Uiso 1 1 calc R . .
C26 C 0.6440(4) 0.4405(4) 0.5131(3) 0.0238(7) Uani 1 1 d . . .
H261 H 0.7762 0.4221 0.5135 0.029 Uiso 1 1 calc R . .
H262 H 0.6250 0.4815 0.4264 0.029 Uiso 1 1 calc R . .
C27 C 0.5497(5) 0.5535(4) 0.6143(3) 0.0257(7) Uani 1 1 d . . .
C29 C 0.8902(6) -0.1949(4) 0.3772(4) 0.0408(9) Uani 1 1 d . . .
H291 H 0.8198 -0.2477 0.4472 0.061 Uiso 1 1 calc R . .
H292 H 0.9924 -0.1653 0.4083 0.061 Uiso 1 1 calc R . .
H293 H 0.9365 -0.2613 0.3035 0.061 Uiso 1 1 calc R . .
O30 O 0.0270(5) 0.3103(3) 0.2278(3) 0.0389(7) Uani 1 1 d . . .
H301 H -0.089(8) 0.305(6) 0.256(5) 0.048(13) Uiso 1 1 d . . .
H302 H 0.071(11) 0.234(11) 0.186(8) 0.10(3) Uiso 1 1 d . . .
O31 O 0.0507(4) 0.5087(3) 0.5830(3) 0.0398(7) Uani 1 1 d . . .
H311 H 0.149(9) 0.535(7) 0.583(6) 0.061(16) Uiso 1 1 d . . .
H312 H 0.040(9) 0.421(9) 0.596(7) 0.08(2) Uiso 1 1 d . . .
O32 O 0.1843(4) 0.0159(4) 0.1686(3) 0.0453(7) Uani 1 1 d . . .
H321 H 0.263(8) -0.032(6) 0.217(6) 0.054(15) Uiso 1 1 d . . .
H322 H 0.161(8) -0.046(7) 0.112(6) 0.063(16) Uiso 1 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
O3 C3 1.238(4) . ?
O6 C6 1.245(4) . ?
O9 C9 1.233(4) . ?
O12 C12 1.233(4) . ?
O15 C15 1.243(4) . ?
O17 C17 1.235(5) . ?
O21 C21 1.251(4) . ?
O27 C27 1.239(4) . ?
N1 C17 1.340(5) . ?
N1 C2 1.444(4) . ?
N1 H1 0.8800 . ?
N4 C3 1.326(4) . ?
N4 C5 1.464(4) . ?
N4 H4 0.8800 . ?
N7 C6 1.341(4) . ?
N7 C8 1.471(4) . ?
N7 C23 1.478(4) . ?
N10 C9 1.339(4) . ?
N10 C11 1.447(4) . ?
N10 H10 0.8800 . ?
N13 C12 1.348(4) . ?
N13 C14 1.449(4) . ?
N13 H13 0.8800 . ?
N16 C15 1.314(5) . ?
N16 H161 0.94(5) . ?
N16 H162 0.83(4) . ?
N22 C21 1.307(5) . ?
N22 H221 0.83(5) . ?
N22 H222 0.80(6) . ?
N28 C27 1.330(5) . ?
N28 H281 0.91(5) . ?
N28 H282 0.86(5) . ?
C2 C19 1.522(5) . ?
C2 C3 1.530(4) . ?
C2 H2 1.0000 . ?
C5 C20 1.524(4) . ?
C5 C6 1.533(4) . ?
C5 H5 1.0000 . ?
C8 C9 1.534(5) . ?
C8 C25 1.539(5) . ?
C8 H8 1.0000 . ?
C11 C12 1.532(4) . ?
C11 C26 1.534(5) . ?
C11 H11 1.0000 . ?
C14 C29 1.524(5) . ?
C14 C15 1.537(5) . ?
C14 H14 1.0000 . ?
C17 C18 1.498(5) . ?
C18 H181 0.9800 . ?
C18 H182 0.9800 . ?
C18 H183 0.9800 . ?
C19 H191 0.9800 . ?
C19 H192 0.9800 . ?
C19 H193 0.9800 . ?
C20 C21 1.506(5) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C23 C24 1.525(5) . ?
C23 H231 0.9900 . ?
C23 H232 0.9900 . ?
C24 C25 1.531(5) . ?
C24 H241 0.9900 . ?
C24 H242 0.9900 . ?
C25 H251 0.9900 . ?
C25 H252 0.9900 . ?
C26 C27 1.508(5) . ?
C26 H261 0.9900 . ?
C26 H262 0.9900 . ?
C29 H291 0.9800 . ?
C29 H292 0.9800 . ?
C29 H293 0.9800 . ?
O30 H301 0.88(6) . ?
O30 H302 0.82(10) . ?
O31 H311 0.82(7) . ?
O31 H312 0.81(8) . ?
O32 H321 0.89(7) . ?
O32 H322 0.90(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198394
