#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/59/7105965.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_7105965
loop_
_publ_author_name
'Poulami Jana'
'Sibaprasad Maity'
'Suman Kumar Maity'
'Debasish Haldar'
_publ_section_title
;
 A new peptide motif in the formation of supramolecular double helices
;
_journal_name_full               Chem.Commun.
_journal_page_first              2092
_journal_paper_doi               10.1039/c0cc04244g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C29 H40 N3 O8'
_chemical_formula_weight         558.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.991(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2619(12)
_cell_length_b                   8.1375(4)
_cell_length_c                   13.4148(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2675.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26153
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.7(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.109
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1698P)²+2.0119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                4397
_reflns_number_total             5787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04244G.TXT
_cod_data_source_block           YUA
_cod_database_code               7105965
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.08843(17) 1.1553(6) 0.0022(3) 0.1180(13) Uani 1 1 d . . .
O1S O 0.97477(9) 0.4852(3) 0.7246(2) 0.0647(6) Uani 1 1 d . . .
O2S O 0.0427(3) 0.5939(16) 0.0993(5) 0.256(6) Uani 1 1 d . . .
O5 O 0.06378(17) 0.9139(6) 0.0397(3) 0.1122(12) Uani 1 1 d . . .
O6 O 0.07143(13) 1.1862(3) 0.3542(2) 0.0755(7) Uani 1 1 d . . .
O10 O 0.18837(8) 0.8562(3) 0.47243(18) 0.0573(5) Uani 1 1 d . . .
N1 N 0.09008(10) 0.9992(3) 0.25286(19) 0.0511(5) Uani 1 1 d . . .
H1 H 0.0920 0.8964 0.2400 0.061 Uiso 1 1 calc R . .
N2 N 0.10231(8) 0.7578(3) 0.40345(17) 0.0398(4) Uani 1 1 d . . .
H2 H 0.0821 0.6739 0.3731 0.048 Uiso 1 1 calc R . .
N3 N 0.21378(8) 0.5596(3) 0.38909(17) 0.0470(5) Uani 1 1 d . . .
H3 H 0.2459 0.5205 0.4277 0.056 Uiso 1 1 calc R . .
C1 C 0.0733(3) 1.1034(14) -0.1101(4) 0.149(3) Uani 1 1 d . . .
H1A H 0.0912 1.0017 -0.1095 0.224 Uiso 1 1 calc R . .
H1B H 0.0840 1.1857 -0.1479 0.224 Uiso 1 1 calc R . .
H1C H 0.0345 1.0881 -0.1477 0.224 Uiso 1 1 calc R . .
C2 C 0.08071(13) 1.0501(6) 0.0682(3) 0.0714(10) Uani 1 1 d . . .
C3 C 0.09793(13) 1.1203(4) 0.1817(3) 0.0604(7) Uani 1 1 d . . .
H3A H 0.0746 1.2152 0.1756 0.072 Uiso 1 1 calc R . .
C4 C 0.08003(11) 1.0439(3) 0.3374(2) 0.0477(6) Uani 1 1 d . . .
C5 C 0.07540(10) 0.9081(3) 0.4124(2) 0.0460(6) Uani 1 1 d . . .
C6 C 0.15672(9) 0.7409(3) 0.4393(2) 0.0404(5) Uani 1 1 d . . .
C7 C 0.17492(9) 0.5656(3) 0.43546(19) 0.0423(5) Uani 1 1 d . . .
H7 H 0.1430 0.4988 0.3898 0.051 Uiso 1 1 calc R . .
C8 C 0.20176(12) 0.4954(5) 0.5532(2) 0.0615(8) Uani 1 1 d . . .
H8A H 0.2079 0.3788 0.5490 0.074 Uiso 1 1 calc R . .
H8B H 0.2371 0.5474 0.5936 0.074 Uiso 1 1 calc R . .
C9 C 0.16852(11) 0.5193(4) 0.6176(2) 0.0505(6) Uani 1 1 d . . .
C10 C 0.11989(13) 0.4324(4) 0.5897(2) 0.0580(7) Uani 1 1 d . . .
H10 H 0.1078 0.3589 0.5306 0.070 Uiso 1 1 calc R . .
C11 C 0.08965(12) 0.4541(4) 0.6485(2) 0.0577(7) Uani 1 1 d . . .
H11 H 0.0573 0.3964 0.6285 0.069 Uiso 1 1 calc R . .
C12 C 0.10748(11) 0.5613(4) 0.7369(2) 0.0502(6) Uani 1 1 d . . .
O3 O 0.08018(9) 0.5852(4) 0.80036(18) 0.0694(6) Uani 1 1 d . . .
H3B H 0.0484 0.5558 0.7656 0.104 Uiso 1 1 calc R . .
C14 C 0.19989(10) 0.6144(4) 0.2864(2) 0.0482(6) Uani 1 1 d . . .
O1 O 0.24165(7) 0.6023(3) 0.25978(15) 0.0595(6) Uani 1 1 d . . .
C16 C 0.23498(12) 0.6355(4) 0.1463(2) 0.0523(6) Uani 1 1 d . . .
C17 C 0.21366(18) 0.8058(5) 0.1089(3) 0.0734(10) Uani 1 1 d . . .
H17A H 0.1756 0.8100 0.0916 0.110 Uiso 1 1 calc R . .
H17B H 0.2184 0.8336 0.0441 0.110 Uiso 1 1 calc R . .
H17C H 0.2334 0.8827 0.1671 0.110 Uiso 1 1 calc R . .
C18 C 0.29360(15) 0.6222(6) 0.1615(3) 0.0785(11) Uani 1 1 d . . .
H18A H 0.3155 0.7054 0.2122 0.118 Uiso 1 1 calc R . .
H18B H 0.2944 0.6370 0.0912 0.118 Uiso 1 1 calc R . .
H18C H 0.3079 0.5157 0.1906 0.118 Uiso 1 1 calc R . .
C19 C 0.19958(18) 0.5033(5) 0.0700(3) 0.0764(10) Uani 1 1 d . . .
H19A H 0.2129 0.3974 0.1019 0.115 Uiso 1 1 calc R . .
H19B H 0.2006 0.5115 -0.0005 0.115 Uiso 1 1 calc R . .
H19C H 0.1627 0.5167 0.0600 0.115 Uiso 1 1 calc R . .
O2 O 0.15503(8) 0.6715(3) 0.22707(17) 0.0633(6) Uani 1 1 d . . .
C21 C 0.18462(11) 0.6276(5) 0.7049(2) 0.0574(7) Uani 1 1 d . . .
H21 H 0.2164 0.6883 0.7244 0.069 Uiso 1 1 calc R . .
C22 C 0.15456(12) 0.6481(4) 0.7643(2) 0.0556(7) Uani 1 1 d . . .
H22 H 0.1664 0.7215 0.8234 0.067 Uiso 1 1 calc R . .
C23 C 0.01482(12) 0.8675(5) 0.3682(3) 0.0634(8) Uani 1 1 d . . .
H23A H 0.0008 0.8333 0.2922 0.095 Uiso 1 1 calc R . .
H23B H -0.0046 0.9632 0.3730 0.095 Uiso 1 1 calc R . .
H23C H 0.0101 0.7805 0.4116 0.095 Uiso 1 1 calc R . .
C24 C 0.09808(15) 0.9679(4) 0.5318(3) 0.0626(8) Uani 1 1 d . . .
H24A H 0.0941 0.8830 0.5774 0.094 Uiso 1 1 calc R . .
H24B H 0.0784 1.0639 0.5352 0.094 Uiso 1 1 calc R . .
H24C H 0.1360 0.9946 0.5580 0.094 Uiso 1 1 calc R . .
C25 C 0.15653(19) 1.1780(6) 0.2316(4) 0.0895(13) Uani 1 1 d . . .
H25A H 0.1660 1.2238 0.3037 0.134 Uiso 1 1 calc R . .
H25B H 0.1607 1.2602 0.1846 0.134 Uiso 1 1 calc R . .
H25C H 0.1800 1.0866 0.2381 0.134 Uiso 1 1 calc R . .
H80 H 0.0471(11) 0.493(3) 0.107(2) 0.024(6) Uiso 1 1 d . . .
H81 H 0.962(2) 0.388(8) 0.710(4) 0.102(16) Uiso 1 1 d . . .
H83 H 0.971(2) 0.513(8) 0.809(4) 0.120(17) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O4 C1 117.2(6) . . ?
H81 O1S H83 102(4) . . ?
C4 N1 C3 121.4(3) . . ?
C4 N1 H1 119.3 . . ?
C3 N1 H1 119.3 . . ?
C6 N2 C5 124.7(2) . . ?
C6 N2 H2 117.6 . . ?
C5 N2 H2 117.6 . . ?
C14 N3 C7 120.2(2) . . ?
C14 N3 H3 119.9 . . ?
C7 N3 H3 119.9 . . ?
O4 C1 H1A 109.4 . . ?
O4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O5 C2 O4 122.8(4) . . ?
O5 C2 C3 125.7(3) . . ?
O4 C2 C3 111.4(4) . . ?
N1 C3 C2 109.8(3) . . ?
N1 C3 C25 110.6(3) . . ?
C2 C3 C25 111.6(3) . . ?
N1 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C25 C3 H3A 108.2 . . ?
O6 C4 N1 123.0(3) . . ?
O6 C4 C5 118.9(3) . . ?
N1 C4 C5 118.0(2) . . ?
N2 C5 C24 111.6(2) . . ?
N2 C5 C23 106.5(2) . . ?
C24 C5 C23 110.5(2) . . ?
N2 C5 C4 111.1(2) . . ?
C24 C5 C4 110.3(2) . . ?
C23 C5 C4 106.7(2) . . ?
O10 C6 N2 122.9(2) . . ?
O10 C6 C7 123.1(2) . . ?
N2 C6 C7 114.1(2) . . ?
N3 C7 C6 111.0(2) . . ?
N3 C7 C8 108.81(19) . . ?
C6 C7 C8 109.3(2) . . ?
N3 C7 H7 109.2 . . ?
C6 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C9 C8 C7 114.0(2) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C21 C9 C10 117.6(3) . . ?
C21 C9 C8 121.4(3) . . ?
C10 C9 C8 121.1(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C22 C12 O3 117.5(3) . . ?
C22 C12 C11 119.6(3) . . ?
O3 C12 C11 122.9(3) . . ?
C12 O3 H3B 109.5 . . ?
O2 C14 N3 123.4(2) . . ?
O2 C14 O1 125.4(2) . . ?
N3 C14 O1 111.2(2) . . ?
C14 O1 C16 121.8(2) . . ?
O1 C16 C17 111.6(3) . . ?
O1 C16 C19 108.8(3) . . ?
C17 C16 C19 113.2(3) . . ?
O1 C16 C18 101.6(2) . . ?
C17 C16 C18 109.9(3) . . ?
C19 C16 C18 111.2(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C21 C22 121.4(3) . . ?
C9 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C12 C22 C21 120.5(3) . . ?
C12 C22 H22 119.8 . . ?
C21 C22 H22 119.7 . . ?
C5 C23 H23A 109.5 . . ?
C5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C24 H24A 109.5 . . ?
C5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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
O4 C2 1.313(5) . ?
O4 C1 1.440(7) . ?
O1S H81 0.85(6) . ?
O1S H83 1.20(6) . ?
O2S H80 0.83(3) . ?
O5 C2 1.197(6) . ?
O6 C4 1.222(4) . ?
O10 C6 1.219(3) . ?
N1 C4 1.329(4) . ?
N1 C3 1.452(4) . ?
N1 H1 0.8600 . ?
N2 C6 1.351(3) . ?
N2 C5 1.458(3) . ?
N2 H2 0.8600 . ?
N3 C14 1.335(3) . ?
N3 C7 1.445(3) . ?
N3 H3 0.8600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.496(5) . ?
C3 C25 1.511(5) . ?
C3 H3A 0.9800 . ?
C4 C5 1.536(4) . ?
C5 C24 1.522(4) . ?
C5 C23 1.526(4) . ?
C6 C7 1.519(4) . ?
C7 C8 1.531(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.513(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C21 1.375(4) . ?
C9 C10 1.401(4) . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C22 1.367(4) . ?
C12 O3 1.368(3) . ?
O3 H3B 0.8200 . ?
C14 O2 1.221(3) . ?
C14 O1 1.338(3) . ?
O1 C16 1.477(3) . ?
C16 C17 1.501(5) . ?
C16 C19 1.507(5) . ?
C16 C18 1.524(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653248
