#------------------------------------------------------------------------------
#$Date: 2025-08-22 13:33:34 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/13/7151304.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_7151304
loop_
_publ_author_name
'Sengupta, Anindita'
'Aravinda, Subrayashastry'
'Shamala, Narayanaswamy'
'Raja, K. Muruga Poopathi'
'Balaram, Padmanabhan'
_publ_section_title
;
 Structural studies of model peptides containing ?-, ?- and ?-amino
 acids
;
_journal_issue                   22
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              4214
_journal_paper_doi               10.1039/b609863k
_journal_volume                  4
_journal_year                    2006
_chemical_formula_moiety         'C13 H23 N3 O3'
_chemical_formula_sum            'C13 H23 N3 O3'
_chemical_formula_weight         269.34
_chemical_name_common            'pivaloyl-prolyl-glycyl-N-methyl amide'
_chemical_name_systematic
;
pivaloyl-prolyl-glycyl-N-methyl amide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.831(3)
_cell_angle_beta                 97.043(3)
_cell_angle_gamma                99.449(3)
_cell_formula_units_Z            1
_cell_length_a                   5.8431(12)
_cell_length_b                   7.9668(17)
_cell_length_c                   9.1733(19)
_cell_measurement_temperature    293(2)
_cell_volume                     373.43(14)
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'BRUKER AXS SMART APEX CCD with Mo source'
_diffrn_measurement_method       'omega scan'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3984
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorelss
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             146
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0365
_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)+(0.0728P)²+0.0095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1496
_reflns_number_total             1528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609863k.txt
_cod_data_source_block           pa1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_original_cell_volume        373.43(13)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7151304
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
C0T1 C 0.7259(5) 0.7998(4) 0.7873(3) 0.0702(6) Uani 1 1 d . . .
H0T1 H 0.8311 0.8678 0.7470 0.105 Uiso 1 1 calc R . .
H0T2 H 0.7785 0.6891 0.7803 0.105 Uiso 1 1 calc R . .
H0T3 H 0.7262 0.8810 0.8997 0.105 Uiso 1 1 calc R . .
C0T2 C 0.3065(5) 0.6303(4) 0.7477(3) 0.0685(6) Uani 1 1 d . . .
H0T4 H 0.3581 0.5189 0.7395 0.103 Uiso 1 1 calc R . .
H0T5 H 0.1478 0.5931 0.6838 0.103 Uiso 1 1 calc R . .
H0T6 H 0.3092 0.7113 0.8607 0.103 Uiso 1 1 calc R . .
C0T3 C 0.3918(7) 0.9160(4) 0.6963(4) 0.0775(7) Uani 1 1 d . . .
H0T7 H 0.4964 0.9836 0.6555 0.116 Uiso 1 1 calc R . .
H0T8 H 0.3949 0.9968 0.8094 0.116 Uiso 1 1 calc R . .
H0T9 H 0.2330 0.8793 0.6327 0.116 Uiso 1 1 calc R . .
C0T4 C 0.4729(4) 0.7381(3) 0.6826(2) 0.0514(4) Uani 1 1 d . . .
C0' C 0.4775(3) 0.6169(2) 0.5005(2) 0.0436(4) Uani 1 1 d . . .
O0 O 0.4519(3) 0.68307(19) 0.40176(17) 0.0530(3) Uani 1 1 d . . .
N1 N 0.5145(3) 0.4400(2) 0.44789(18) 0.0461(4) Uani 1 1 d . . .
C1A C 0.5117(3) 0.3334(2) 0.2720(2) 0.0439(4) Uani 1 1 d . . .
H1A H 0.635(4) 0.389(4) 0.243(3) 0.047(6) Uiso 1 1 d . . .
C1' C 0.2711(3) 0.3091(2) 0.1688(2) 0.0459(4) Uani 1 1 d . . .
O1 O 0.0867(3) 0.2551(3) 0.2019(2) 0.0637(4) Uani 1 1 d . . .
C1B C 0.5543(4) 0.1402(3) 0.2530(3) 0.0536(5) Uani 1 1 d . . .
H1B1 H 0.4054 0.0449 0.2146 0.064 Uiso 1 1 calc R . .
H1B2 H 0.6566 0.0959 0.1763 0.064 Uiso 1 1 calc R . .
C1G C 0.6736(5) 0.1811(3) 0.4251(3) 0.0629(6) Uani 1 1 d . . .
H1G1 H 0.8427 0.2357 0.4480 0.075 Uiso 1 1 calc R . .
H1G2 H 0.6492 0.0663 0.4399 0.075 Uiso 1 1 calc R . .
C1D C 0.5485(5) 0.3239(3) 0.5343(3) 0.0582(5) Uani 1 1 d . . .
H1D1 H 0.3975 0.2600 0.5421 0.070 Uiso 1 1 calc R . .
H1D2 H 0.6465 0.4010 0.6440 0.070 Uiso 1 1 calc R . .
N2 N 0.2775(3) 0.3474(2) 0.04010(19) 0.0470(4) Uani 1 1 d . . .
H2 H 0.411(5) 0.386(4) 0.021(3) 0.056(7) Uiso 1 1 d . . .
C2A C 0.0575(4) 0.3316(3) -0.0609(2) 0.0531(4) Uani 1 1 d . . .
H2A1 H -0.0476 0.2093 -0.0906 0.064 Uiso 1 1 calc R . .
H2A2 H 0.0908 0.3322 -0.1617 0.064 Uiso 1 1 calc R . .
C2' C -0.0730(3) 0.4866(3) 0.0168(3) 0.0508(4) Uani 1 1 d . . .
O2 O -0.2794(3) 0.4636(3) -0.0504(2) 0.0673(4) Uani 1 1 d . . .
N0M N 0.0439(4) 0.6397(3) 0.1520(3) 0.0554(4) Uani 1 1 d . . .
H0M H 0.163(5) 0.637(4) 0.190(3) 0.051(7) Uiso 1 1 d . . .
C0M C -0.0631(5) 0.7943(4) 0.2392(4) 0.0713(6) Uani 1 1 d . . .
H3A H 0.0519 0.8919 0.3331 0.107 Uiso 1 1 calc R . .
H3B H -0.1962 0.7473 0.2749 0.107 Uiso 1 1 calc R . .
H3C H -0.1160 0.8463 0.1674 0.107 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C0T3 C0T4 C0T2 109.5(2) . . ?
C0T3 C0T4 C0T1 108.7(2) . . ?
C0T2 C0T4 C0T1 109.1(2) . . ?
C0T3 C0T4 C0' 107.87(18) . . ?
C0T2 C0T4 C0' 112.57(17) . . ?
C0T1 C0T4 C0' 108.97(16) . . ?
O0 C0' N1 119.02(16) . . ?
O0 C0' C0T4 119.95(16) . . ?
N1 C0' C0T4 121.02(16) . . ?
C0' N1 C1D 131.53(16) . . ?
C0' N1 C1A 117.40(14) . . ?
C1D N1 C1A 111.01(15) . . ?
N1 C1A C1' 109.98(14) . . ?
N1 C1A C1B 104.26(15) . . ?
C1' C1A C1B 111.44(16) . . ?
O1 C1' N2 122.80(19) . . ?
O1 C1' C1A 121.07(18) . . ?
N2 C1' C1A 116.11(16) . . ?
C1G C1B C1A 104.13(17) . . ?
C1B C1G C1D 102.88(18) . . ?
N1 C1D C1G 102.73(17) . . ?
C1' N2 C2A 119.27(16) . . ?
N2 C2A C2' 115.71(16) . . ?
O2 C2' N0M 123.8(2) . . ?
O2 C2' C2A 118.61(19) . . ?
N0M C2' C2A 117.62(18) . . ?
C2' N0M C0M 122.7(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
C0T1 C0T4 1.538(4) . ?
C0T2 C0T4 1.529(3) . ?
C0T3 C0T4 1.528(3) . ?
C0T4 C0' 1.545(2) . ?
C0' O0 1.231(2) . ?
C0' N1 1.349(2) . ?
N1 C1D 1.470(3) . ?
N1 C1A 1.471(2) . ?
C1A C1' 1.530(3) . ?
C1A C1B 1.540(3) . ?
C1' O1 1.215(2) . ?
C1' N2 1.341(3) . ?
C1B C1G 1.519(3) . ?
C1G C1D 1.525(3) . ?
N2 C2A 1.443(3) . ?
C2A C2' 1.522(3) . ?
C2' O2 1.232(3) . ?
C2' N0M 1.319(3) . ?
N0M C0M 1.448(3) . ?
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
C0T3 C0T4 C0' O0 9.6(3) . . . . ?
C0T2 C0T4 C0' O0 130.6(2) . . . . ?
C0T1 C0T4 C0' O0 -108.2(2) . . . . ?
C0T3 C0T4 C0' N1 -171.8(2) . . . . ?
C0T2 C0T4 C0' N1 -50.8(3) . . . . ?
C0T1 C0T4 C0' N1 70.4(2) . . . . ?
O0 C0' N1 C1D -179.3(2) . . . . ?
C0T4 C0' N1 C1D 2.1(3) . . . . ?
O0 C0' N1 C1A -2.5(3) . . . . ?
C0T4 C0' N1 C1A 178.90(17) . . . . ?
C0' N1 C1A C1' -59.5(2) . . . . ?
C1D N1 C1A C1' 117.96(18) . . . . ?
C0' N1 C1A C1B -179.07(16) . . . . ?
C1D N1 C1A C1B -1.6(2) . . . . ?
N1 C1A C1' O1 -47.7(2) . . . . ?
C1B C1A C1' O1 67.5(2) . . . . ?
N1 C1A C1' N2 133.48(16) . . . . ?
C1B C1A C1' N2 -111.41(19) . . . . ?
N1 C1A C1B C1G -22.0(2) . . . . ?
C1' C1A C1B C1G -140.59(18) . . . . ?
C1A C1B C1G C1D 36.7(2) . . . . ?
C0' N1 C1D C1G -158.7(2) . . . . ?
C1A N1 C1D C1G 24.4(2) . . . . ?
C1B C1G C1D N1 -37.2(2) . . . . ?
O1 C1' N2 C2A 2.5(3) . . . . ?
C1A C1' N2 C2A -178.70(16) . . . . ?
C1' N2 C2A C2' 72.3(2) . . . . ?
N2 C2A C2' O2 -167.49(17) . . . . ?
N2 C2A C2' N0M 13.4(3) . . . . ?
O2 C2' N0M C0M 2.5(4) . . . . ?
C2A C2' N0M C0M -178.4(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21188792
2 PubChem 71364970
