#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/01/7150101.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_7150101
loop_
_publ_author_name
'Dutt, Anita'
'Fröhlich, Roland'
'Pramanik, Animesh'
_publ_section_title
;
 Beta-turn mimic in tripeptide with Phe(1)-Aib(2) as corner residues
 and beta-strand structure in an isomeric tripeptide: an X-ray
 diffraction study.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              661
_journal_page_last               665
_journal_paper_doi               10.1039/b415455j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C25 H39 N3 O6'
_chemical_formula_weight         477.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   'at N's from difmap, other geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.09(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.889(1)
_cell_length_b                   11.196(1)
_cell_length_c                   13.856(1)
_cell_measurement_temperature    198(2)
_cell_volume                     1378.0(2)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinwoski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11001
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0364P)²+0.4032P] where
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4504
_reflns_number_total             6281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415455j.txt
_cod_data_source_block           fro2721
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7150101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.2649(4) 0.9662(3) 0.3904(2) 0.0533(7) Uani 1 1 d . . .
C2 C 0.3836(4) 0.9890(4) 0.4699(2) 0.0771(11) Uani 1 1 d . . .
H2A H 0.4239 0.9126 0.4938 0.116 Uiso 1 1 calc R . .
H2B H 0.3382 1.0323 0.5230 0.116 Uiso 1 1 calc R . .
H2C H 0.4654 1.0369 0.4443 0.116 Uiso 1 1 calc R . .
C3 C 0.1437(5) 0.8848(4) 0.4245(3) 0.0906(12) Uani 1 1 d . . .
H3A H 0.0673 0.8735 0.3725 0.136 Uiso 1 1 calc R . .
H3B H 0.0970 0.9204 0.4806 0.136 Uiso 1 1 calc R . .
H3C H 0.1878 0.8074 0.4426 0.136 Uiso 1 1 calc R . .
C4 C 0.2033(4) 1.0825(3) 0.3514(2) 0.0669(9) Uani 1 1 d . . .
H4A H 0.2849 1.1290 0.3241 0.100 Uiso 1 1 calc R . .
H4B H 0.1591 1.1279 0.4038 0.100 Uiso 1 1 calc R . .
H4C H 0.1258 1.0664 0.3010 0.100 Uiso 1 1 calc R . .
O5 O 0.3546(2) 0.90772(17) 0.31604(12) 0.0505(5) Uani 1 1 d . . .
C6 C 0.2938(3) 0.8823(2) 0.22766(17) 0.0397(6) Uani 1 1 d . . .
O7 O 0.16034(19) 0.88052(17) 0.20728(12) 0.0468(4) Uani 1 1 d . . .
N8 N 0.4021(2) 0.8579(2) 0.16569(15) 0.0413(5) Uani 1 1 d . . .
H8 H 0.489(3) 0.855(3) 0.185(2) 0.050 Uiso 1 1 d . . .
C9 C 0.3637(3) 0.8326(2) 0.06424(17) 0.0353(5) Uani 1 1 d . . .
H9 H 0.3071 0.9020 0.0356 0.042 Uiso 1 1 calc R . .
C10 C 0.5088(3) 0.8148(3) 0.00982(19) 0.0454(6) Uani 1 1 d . . .
H10A H 0.5734 0.8863 0.0185 0.054 Uiso 1 1 calc R . .
H10B H 0.5645 0.7454 0.0373 0.054 Uiso 1 1 calc R . .
C11 C 0.4767(3) 0.7943(2) -0.09610(19) 0.0422(6) Uani 1 1 d . . .
C12 C 0.4504(4) 0.8896(3) -0.1578(2) 0.0608(8) Uani 1 1 d . . .
H12 H 0.4602 0.9689 -0.1340 0.073 Uiso 1 1 calc R . .
C13 C 0.4095(4) 0.8704(4) -0.2544(2) 0.0791(11) Uani 1 1 d . . .
H13 H 0.3905 0.9366 -0.2960 0.095 Uiso 1 1 calc R . .
C14 C 0.3968(4) 0.7571(4) -0.2895(2) 0.0743(10) Uani 1 1 d . . .
H14 H 0.3680 0.7444 -0.3554 0.089 Uiso 1 1 calc R . .
C15 C 0.4255(4) 0.6608(3) -0.2299(2) 0.0640(9) Uani 1 1 d . . .
H15 H 0.4181 0.5818 -0.2546 0.077 Uiso 1 1 calc R . .
C16 C 0.4652(3) 0.6800(3) -0.1337(2) 0.0503(7) Uani 1 1 d . . .
H16 H 0.4849 0.6134 -0.0926 0.060 Uiso 1 1 calc R . .
C17 C 0.2655(2) 0.7207(2) 0.05499(17) 0.0330(5) Uani 1 1 d . . .
O18 O 0.30481(19) 0.62611(15) 0.09270(13) 0.0461(4) Uani 1 1 d . . .
N19 N 0.1372(2) 0.73471(18) 0.00227(14) 0.0325(4) Uani 1 1 d . . .
H19 H 0.111(3) 0.804(2) -0.0172(18) 0.039 Uiso 1 1 d . . .
C20 C 0.0313(3) 0.6374(2) -0.02085(17) 0.0378(6) Uani 1 1 d . . .
C21 C -0.1034(3) 0.6920(3) -0.0765(2) 0.0528(7) Uani 1 1 d . . .
H21A H -0.1505 0.7524 -0.0363 0.079 Uiso 1 1 calc R . .
H21B H -0.1767 0.6292 -0.0930 0.079 Uiso 1 1 calc R . .
H21C H -0.0693 0.7293 -0.1358 0.079 Uiso 1 1 calc R . .
C22 C 0.1046(3) 0.5405(3) -0.0798(2) 0.0548(8) Uani 1 1 d . . .
H22A H 0.1425 0.5753 -0.1390 0.082 Uiso 1 1 calc R . .
H22B H 0.0301 0.4786 -0.0965 0.082 Uiso 1 1 calc R . .
H22C H 0.1883 0.5050 -0.0418 0.082 Uiso 1 1 calc R . .
C23 C -0.0321(3) 0.5839(2) 0.07160(18) 0.0368(5) Uani 1 1 d . . .
O24 O -0.0858(2) 0.48318(15) 0.07155(13) 0.0505(5) Uani 1 1 d . . .
N25 N -0.0360(2) 0.65671(18) 0.14791(15) 0.0385(5) Uani 1 1 d . . .
H25 H 0.009(3) 0.723(3) 0.1481(19) 0.046 Uiso 1 1 d . . .
C26 C -0.0946(3) 0.6202(2) 0.23932(17) 0.0393(6) Uani 1 1 d . . .
H26 H -0.1491 0.5429 0.2288 0.047 Uiso 1 1 calc R . .
C27 C 0.0314(3) 0.5990(3) 0.3157(2) 0.0522(7) Uani 1 1 d . . .
H27A H 0.0946 0.6717 0.3207 0.063 Uiso 1 1 calc R . .
H27B H -0.0146 0.5871 0.3790 0.063 Uiso 1 1 calc R . .
C28 C 0.1311(5) 0.4940(5) 0.2964(3) 0.0995(16) Uani 1 1 d . . .
H28 H 0.1700 0.5009 0.2298 0.119 Uiso 1 1 calc R . .
C29 C 0.2658(6) 0.5004(7) 0.3715(4) 0.170(3) Uani 1 1 d . . .
H29A H 0.2282 0.4920 0.4368 0.255 Uiso 1 1 calc R . .
H29B H 0.3169 0.5774 0.3658 0.255 Uiso 1 1 calc R . .
H29C H 0.3368 0.4356 0.3592 0.255 Uiso 1 1 calc R . .
C30 C 0.0454(8) 0.3783(4) 0.3047(3) 0.152(3) Uani 1 1 d . . .
H30A H 0.0109 0.3696 0.3707 0.228 Uiso 1 1 calc R . .
H30B H 0.1114 0.3113 0.2896 0.228 Uiso 1 1 calc R . .
H30C H -0.0416 0.3790 0.2593 0.228 Uiso 1 1 calc R . .
C31 C -0.2078(3) 0.7118(2) 0.27037(19) 0.0441(6) Uani 1 1 d . . .
O32 O -0.2658(2) 0.7873(2) 0.22078(14) 0.0648(6) Uani 1 1 d . . .
O33 O -0.2370(3) 0.6993(2) 0.36385(15) 0.0773(8) Uani 1 1 d . . .
C34 C -0.3442(5) 0.7830(4) 0.4012(3) 0.1074(17) Uani 1 1 d . . .
H34A H -0.3175 0.8642 0.3816 0.161 Uiso 1 1 calc R . .
H34B H -0.3424 0.7780 0.4718 0.161 Uiso 1 1 calc R . .
H34C H -0.4453 0.7636 0.3753 0.161 Uiso 1 1 calc R . .
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
O5 C1 C3 111.2(2) . . ?
O5 C1 C4 109.4(2) . . ?
C3 C1 C4 112.5(3) . . ?
O5 C1 C2 101.7(2) . . ?
C3 C1 C2 111.2(3) . . ?
C4 C1 C2 110.4(3) . . ?
C6 O5 C1 121.2(2) . . ?
O7 C6 N8 124.6(2) . . ?
O7 C6 O5 124.9(2) . . ?
N8 C6 O5 110.5(2) . . ?
C6 N8 C9 120.5(2) . . ?
N8 C9 C17 110.6(2) . . ?
N8 C9 C10 109.11(19) . . ?
C17 C9 C10 109.93(19) . . ?
C11 C10 C9 111.6(2) . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 C10 120.6(2) . . ?
C16 C11 C10 121.1(2) . . ?
C11 C12 C13 120.6(3) . . ?
C14 C13 C12 120.2(3) . . ?
C13 C14 C15 120.2(3) . . ?
C14 C15 C16 119.5(3) . . ?
C15 C16 C11 121.2(3) . . ?
O18 C17 N19 123.8(2) . . ?
O18 C17 C9 121.3(2) . . ?
N19 C17 C9 114.9(2) . . ?
C17 N19 C20 124.0(2) . . ?
N19 C20 C22 111.30(19) . . ?
N19 C20 C21 107.4(2) . . ?
C22 C20 C21 111.0(2) . . ?
N19 C20 C23 111.01(19) . . ?
C22 C20 C23 110.3(2) . . ?
C21 C20 C23 105.77(19) . . ?
O24 C23 N25 122.7(2) . . ?
O24 C23 C20 120.8(2) . . ?
N25 C23 C20 116.2(2) . . ?
C23 N25 C26 122.8(2) . . ?
N25 C26 C31 108.8(2) . . ?
N25 C26 C27 111.9(2) . . ?
C31 C26 C27 112.8(2) . . ?
C28 C27 C26 114.8(3) . . ?
C27 C28 C30 110.8(4) . . ?
C27 C28 C29 106.8(4) . . ?
C30 C28 C29 111.4(4) . . ?
O32 C31 O33 122.4(2) . . ?
O32 C31 C26 126.5(2) . . ?
O33 C31 C26 111.1(2) . . ?
C31 O33 C34 115.6(2) . . ?
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
C1 O5 1.478(3) . ?
C1 C3 1.500(5) . ?
C1 C4 1.506(4) . ?
C1 C2 1.519(4) . ?
O5 C6 1.351(3) . ?
C6 O7 1.210(3) . ?
C6 N8 1.341(3) . ?
N8 C9 1.462(3) . ?
C9 C17 1.529(3) . ?
C9 C10 1.531(3) . ?
C10 C11 1.502(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.385(4) . ?
C12 C13 1.391(5) . ?
C13 C14 1.363(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.383(4) . ?
C17 O18 1.226(3) . ?
C17 N19 1.341(3) . ?
N19 C20 1.467(3) . ?
C20 C22 1.519(4) . ?
C20 C21 1.527(3) . ?
C20 C23 1.539(3) . ?
C23 O24 1.225(3) . ?
C23 N25 1.336(3) . ?
N25 C26 1.446(3) . ?
C26 C31 1.510(3) . ?
C26 C27 1.532(4) . ?
C27 C28 1.502(4) . ?
C28 C30 1.509(8) . ?
C28 C29 1.559(7) . ?
C31 O32 1.194(3) . ?
C31 O33 1.337(3) . ?
O33 C34 1.445(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 O5 C6 68.1(3) . . . . ?
C4 C1 O5 C6 -56.7(3) . . . . ?
C2 C1 O5 C6 -173.5(3) . . . . ?
C1 O5 C6 O7 -16.1(4) . . . . ?
C1 O5 C6 N8 164.6(2) . . . . ?
O7 C6 N8 C9 3.2(4) . . . . ?
O5 C6 N8 C9 -177.4(2) . . . . ?
C6 N8 C9 C17 -62.0(3) . . . . ?
C6 N8 C9 C10 177.0(2) . . . . ?
N8 C9 C10 C11 -177.2(2) . . . . ?
C17 C9 C10 C11 61.3(3) . . . . ?
C9 C10 C11 C12 82.2(3) . . . . ?
C9 C10 C11 C16 -94.6(3) . . . . ?
C16 C11 C12 C13 1.7(4) . . . . ?
C10 C11 C12 C13 -175.1(3) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C12 C11 C16 C15 -1.3(4) . . . . ?
C10 C11 C16 C15 175.5(2) . . . . ?
N8 C9 C17 O18 -53.3(3) . . . . ?
C10 C9 C17 O18 67.2(3) . . . . ?
N8 C9 C17 N19 127.5(2) . . . . ?
C10 C9 C17 N19 -111.9(2) . . . . ?
O18 C17 N19 C20 -3.1(4) . . . . ?
C9 C17 N19 C20 176.0(2) . . . . ?
C17 N19 C20 C22 -61.7(3) . . . . ?
C17 N19 C20 C21 176.7(2) . . . . ?
C17 N19 C20 C23 61.5(3) . . . . ?
N19 C20 C23 O24 -158.7(2) . . . . ?
C22 C20 C23 O24 -34.9(3) . . . . ?
C21 C20 C23 O24 85.2(3) . . . . ?
N19 C20 C23 N25 26.6(3) . . . . ?
C22 C20 C23 N25 150.4(2) . . . . ?
C21 C20 C23 N25 -89.5(3) . . . . ?
O24 C23 N25 C26 4.4(4) . . . . ?
C20 C23 N25 C26 179.0(2) . . . . ?
C23 N25 C26 C31 -129.0(2) . . . . ?
C23 N25 C26 C27 105.7(3) . . . . ?
N25 C26 C27 C28 -67.3(3) . . . . ?
C31 C26 C27 C28 169.6(3) . . . . ?
C26 C27 C28 C30 -67.8(4) . . . . ?
C26 C27 C28 C29 170.7(3) . . . . ?
N25 C26 C31 O32 15.2(4) . . . . ?
C27 C26 C31 O32 139.9(3) . . . . ?
N25 C26 C31 O33 -164.4(2) . . . . ?
C27 C26 C31 O33 -39.6(3) . . . . ?
O32 C31 O33 C34 0.3(5) . . . . ?
C26 C31 O33 C34 179.9(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9388791
