#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/19/7151951.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_7151951
loop_
_publ_author_name
'Srinivas, Deekonda'
'Vijayadas, Kuruppanthara N.'
'Gonnade, Rajesh'
'Phalgune, Usha D.'
'Rajamohanan, Pattuparambil R.'
'Sanjayan, Gangadhar J.'
_publ_section_title
;
 Concurrent display of both α- and β-turns in a model peptide.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5762
_journal_page_last               5765
_journal_paper_doi               10.1039/c1ob05553d
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C21 H37 N5 O7 . H2O'
_chemical_formula_sum            'C21 H39 N5 O8'
_chemical_formula_weight         489.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.056(5)
_cell_length_b                   9.842(4)
_cell_length_c                   29.153(17)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.64
_cell_measurement_theta_min      2.49
_cell_volume                     2598(2)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and 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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15967
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker sadabs'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'THIN PLATE'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.8291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                3295
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05553d.txt
_cod_data_source_block           shrini1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7151951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
O1 O 0.5665(3) 0.6251(2) 0.98452(8) 0.0456(7) Uani 1 1 d . . .
O2 O 0.3448(4) 0.7517(4) 0.89705(10) 0.0702(9) Uani 1 1 d . . .
O3 O 0.5515(3) 0.8260(4) 0.86133(9) 0.0654(9) Uani 1 1 d . . .
O4 O 0.3038(3) 0.4604(3) 1.04991(10) 0.0491(7) Uani 1 1 d . . .
O5 O 0.3349(3) 0.1623(3) 0.96460(12) 0.0737(10) Uani 1 1 d . . .
O6 O 0.6987(5) 0.3331(6) 0.81043(13) 0.140(2) Uani 1 1 d . . .
O7 O 0.8874(3) 0.2287(3) 0.84483(11) 0.0704(9) Uani 1 1 d . . .
O8 O 0.2131(4) 0.5457(4) 0.95329(15) 0.0853(11) Uani 1 1 d D . .
N1 N 0.4671(3) 0.7115(3) 1.04842(10) 0.0372(7) Uani 1 1 d . . .
N2 N 0.5263(4) 0.8607(3) 0.93513(10) 0.0460(8) Uani 1 1 d . . .
H2 H 0.6087 0.9035 0.9325 0.055 Uiso 1 1 calc R . .
N3 N 0.5272(3) 0.3621(3) 1.04857(10) 0.0407(8) Uani 1 1 d . . .
H3 H 0.6199 0.3688 1.0545 0.049 Uiso 1 1 calc R . .
N4 N 0.4955(4) 0.3324(4) 0.95407(12) 0.0494(9) Uani 1 1 d . . .
N5 N 0.6662(4) 0.2146(5) 0.87457(14) 0.0649(12) Uani 1 1 d . . .
C1 C 0.4002(6) 0.8191(5) 1.07705(14) 0.0490(11) Uani 1 1 d . . .
C2 C 0.4433(6) 0.7770(5) 1.12441(14) 0.0681(14) Uani 1 1 d . . .
H2A H 0.5380 0.8162 1.1327 0.082 Uiso 1 1 calc R . .
H2B H 0.3700 0.8068 1.1465 0.082 Uiso 1 1 calc R . .
C3 C 0.4527(6) 0.6263(4) 1.12368(13) 0.0608(12) Uani 1 1 d . . .
H3A H 0.3565 0.5857 1.1288 0.073 Uiso 1 1 calc R . .
H3B H 0.5206 0.5935 1.1469 0.073 Uiso 1 1 calc R . .
C4 C 0.5096(4) 0.5939(4) 1.07535(11) 0.0391(9) Uani 1 1 d . . .
H4A H 0.6173 0.5843 1.0757 0.047 Uiso 1 1 calc R . .
C5 C 0.5028(4) 0.7204(4) 1.00410(13) 0.0391(9) Uani 1 1 d . . .
C6 C 0.4601(6) 0.8487(4) 0.97942(14) 0.0463(10) Uani 1 1 d . . .
C7 C 0.4644(5) 0.8079(4) 0.89778(13) 0.0465(10) Uani 1 1 d . . .
C8 C 0.4966(6) 0.8041(5) 0.81433(14) 0.0657(14) Uani 1 1 d . . .
C22 C 0.4590(9) 0.6583(6) 0.80731(18) 0.117(2) Uani 1 1 d . . .
H22A H 0.5433 0.6031 0.8145 0.175 Uiso 1 1 calc R . .
H22B H 0.4311 0.6439 0.7759 0.175 Uiso 1 1 calc R . .
H22C H 0.3783 0.6339 0.8270 0.175 Uiso 1 1 calc R . .
C23 C 0.6258(7) 0.8495(9) 0.78553(16) 0.119(3) Uani 1 1 d . . .
H23A H 0.6514 0.9412 0.7934 0.178 Uiso 1 1 calc R . .
H23B H 0.5996 0.8449 0.7537 0.178 Uiso 1 1 calc R . .
H23C H 0.7087 0.7911 0.7912 0.178 Uiso 1 1 calc R . .
C24 C 0.3669(7) 0.8949(6) 0.80566(16) 0.0883(18) Uani 1 1 d . . .
H24A H 0.2843 0.8645 0.8236 0.133 Uiso 1 1 calc R . .
H24B H 0.3416 0.8921 0.7737 0.133 Uiso 1 1 calc R . .
H24C H 0.3915 0.9864 0.8142 0.133 Uiso 1 1 calc R . .
C12 C 0.4383(4) 0.4661(4) 1.05640(12) 0.0356(9) Uani 1 1 d . . .
C13 C 0.4679(5) 0.2366(4) 1.03004(15) 0.0509(11) Uani 1 1 d . . .
C14 C 0.4260(5) 0.2431(4) 0.97980(16) 0.0481(11) Uani 1 1 d . . .
C15 C 0.4609(6) 0.3524(5) 0.90613(14) 0.0640(13) Uani 1 1 d . . .
H15A H 0.5099 0.4340 0.8953 0.077 Uiso 1 1 calc R . .
H15B H 0.3553 0.3657 0.9029 0.077 Uiso 1 1 calc R . .
C16 C 0.5085(5) 0.2325(6) 0.87637(16) 0.0754(16) Uani 1 1 d . . .
H16A H 0.4639 0.1501 0.8883 0.090 Uiso 1 1 calc R . .
H16B H 0.4717 0.2461 0.8455 0.090 Uiso 1 1 calc R . .
C17 C 0.7472(6) 0.2661(6) 0.84061(16) 0.0664(14) Uani 1 1 d . . .
C18 C 0.9998(5) 0.2709(5) 0.81181(16) 0.0626(12) Uani 1 1 d . . .
C27 C 1.1351(7) 0.2059(9) 0.8292(2) 0.137(3) Uani 1 1 d . . .
H27A H 1.1550 0.2378 0.8597 0.205 Uiso 1 1 calc R . .
H27B H 1.2165 0.2285 0.8096 0.205 Uiso 1 1 calc R . .
H27C H 1.1220 0.1092 0.8297 0.205 Uiso 1 1 calc R . .
C26 C 0.9635(8) 0.2146(12) 0.7673(2) 0.194(5) Uani 1 1 d . . .
H26A H 1.0515 0.1805 0.7531 0.291 Uiso 1 1 calc R . .
H26B H 0.9209 0.2841 0.7484 0.291 Uiso 1 1 calc R . .
H26C H 0.8939 0.1419 0.7711 0.291 Uiso 1 1 calc R . .
C25 C 1.0146(13) 0.4178(6) 0.8124(4) 0.227(6) Uani 1 1 d . . .
H25A H 0.9524 0.4549 0.8360 0.340 Uiso 1 1 calc R . .
H25B H 0.9856 0.4540 0.7832 0.340 Uiso 1 1 calc R . .
H25C H 1.1155 0.4417 0.8185 0.340 Uiso 1 1 calc R . .
H1B H 0.432(4) 0.900(4) 1.0678(12) 0.037(11) Uiso 1 1 d . . .
H1A H 0.287(6) 0.833(5) 1.0688(16) 0.089(17) Uiso 1 1 d . . .
H4 H 0.541(4) 0.394(3) 0.9655(11) 0.026(10) Uiso 1 1 d . . .
H5 H 0.713(5) 0.166(5) 0.8956(16) 0.069(15) Uiso 1 1 d . . .
H6A H 0.361(4) 0.847(3) 0.9763(10) 0.020(9) Uiso 1 1 d . . .
H6B H 0.499(4) 0.928(4) 0.9976(12) 0.048(11) Uiso 1 1 d . . .
H13A H 0.541(4) 0.172(4) 1.0325(11) 0.032(10) Uiso 1 1 d . . .
H13B H 0.375(2) 0.205(3) 1.0465(7) 0.040(10) Uiso 1 1 d . . .
H16 H 0.2603 0.5317 0.9772 0.66(19) Uiso 1 1 d RD . .
H17 H 0.2728 0.5918 0.9386 0.8(3) Uiso 1 1 d RD . .
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
C7 O3 C8 121.4(4) . . ?
C17 O7 C18 121.8(4) . . ?
C5 N1 C4 120.8(3) . . ?
C5 N1 C1 126.8(3) . . ?
C4 N1 C1 112.0(3) . . ?
C7 N2 C6 122.1(4) . . ?
C12 N3 C13 119.9(3) . . ?
C14 N4 C15 122.6(4) . . ?
C17 N5 C16 121.8(4) . . ?
N1 C1 C2 102.5(4) . . ?
C3 C2 C1 106.1(4) . . ?
C2 C3 C4 103.9(3) . . ?
N1 C4 C12 110.6(3) . . ?
N1 C4 C3 104.0(3) . . ?
C12 C4 C3 111.3(3) . . ?
O1 C5 N1 120.6(3) . . ?
O1 C5 C6 122.3(3) . . ?
N1 C5 C6 117.1(3) . . ?
N2 C6 C5 113.2(4) . . ?
O2 C7 N2 124.5(4) . . ?
O2 C7 O3 124.9(4) . . ?
N2 C7 O3 110.5(4) . . ?
O3 C8 C22 110.2(4) . . ?
O3 C8 C24 109.5(4) . . ?
C22 C8 C24 111.8(5) . . ?
O3 C8 C23 102.3(4) . . ?
C22 C8 C23 112.7(5) . . ?
C24 C8 C23 109.8(5) . . ?
O4 C12 N3 122.6(4) . . ?
O4 C12 C4 120.9(3) . . ?
N3 C12 C4 116.5(3) . . ?
N3 C13 C14 114.6(3) . . ?
O5 C14 N4 123.2(5) . . ?
O5 C14 C13 119.3(4) . . ?
N4 C14 C13 117.4(4) . . ?
N4 C15 C16 112.5(4) . . ?
N5 C16 C15 113.3(4) . . ?
O6 C17 O7 125.3(5) . . ?
O6 C17 N5 124.1(5) . . ?
O7 C17 N5 110.6(4) . . ?
C26 C18 C25 114.4(8) . . ?
C26 C18 O7 108.8(5) . . ?
C25 C18 O7 109.8(5) . . ?
C26 C18 C27 109.3(6) . . ?
C25 C18 C27 110.6(7) . . ?
O7 C18 C27 103.2(4) . . ?
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
O1 C5 1.240(4) . ?
O2 C7 1.216(5) . ?
O3 C7 1.335(5) . ?
O3 C8 1.473(5) . ?
O4 C12 1.234(4) . ?
O5 C14 1.229(5) . ?
O6 C17 1.184(5) . ?
O7 C17 1.327(5) . ?
O7 C18 1.461(5) . ?
N1 C5 1.335(5) . ?
N1 C4 1.451(4) . ?
N1 C1 1.478(5) . ?
N2 C7 1.331(5) . ?
N2 C6 1.428(5) . ?
N3 C12 1.322(5) . ?
N3 C13 1.451(5) . ?
N4 C14 1.316(5) . ?
N4 C15 1.446(5) . ?
N5 C17 1.333(6) . ?
N5 C16 1.440(6) . ?
C1 C2 1.494(6) . ?
C2 C3 1.486(6) . ?
C3 C4 1.534(5) . ?
C4 C12 1.518(5) . ?
C5 C6 1.504(5) . ?
C8 C22 1.490(8) . ?
C8 C24 1.498(7) . ?
C8 C23 1.507(7) . ?
C13 C14 1.514(6) . ?
C15 C16 1.527(6) . ?
C18 C26 1.448(8) . ?
C18 C25 1.452(8) . ?
C18 C27 1.473(7) . ?
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
C5 N1 C1 C2 -157.1(4) . . . . ?
C4 N1 C1 C2 15.6(5) . . . . ?
N1 C1 C2 C3 -30.7(5) . . . . ?
C1 C2 C3 C4 34.3(6) . . . . ?
C5 N1 C4 C12 -62.2(4) . . . . ?
C1 N1 C4 C12 124.6(4) . . . . ?
C5 N1 C4 C3 178.2(3) . . . . ?
C1 N1 C4 C3 5.0(5) . . . . ?
C2 C3 C4 N1 -23.8(5) . . . . ?
C2 C3 C4 C12 -142.9(4) . . . . ?
C4 N1 C5 O1 3.7(5) . . . . ?
C1 N1 C5 O1 175.8(4) . . . . ?
C4 N1 C5 C6 -177.3(4) . . . . ?
C1 N1 C5 C6 -5.3(6) . . . . ?
C7 N2 C6 C5 87.2(5) . . . . ?
O1 C5 C6 N2 -12.2(6) . . . . ?
N1 C5 C6 N2 168.8(3) . . . . ?
C6 N2 C7 O2 4.0(6) . . . . ?
C6 N2 C7 O3 -176.4(4) . . . . ?
C8 O3 C7 O2 12.9(7) . . . . ?
C8 O3 C7 N2 -166.6(4) . . . . ?
C7 O3 C8 C22 -65.3(6) . . . . ?
C7 O3 C8 C24 58.2(6) . . . . ?
C7 O3 C8 C23 174.6(5) . . . . ?
C13 N3 C12 O4 2.3(6) . . . . ?
C13 N3 C12 C4 -179.4(3) . . . . ?
N1 C4 C12 O4 -52.5(4) . . . . ?
C3 C4 C12 O4 62.6(5) . . . . ?
N1 C4 C12 N3 129.2(3) . . . . ?
C3 C4 C12 N3 -115.7(4) . . . . ?
C12 N3 C13 C14 73.3(5) . . . . ?
C15 N4 C14 O5 5.9(6) . . . . ?
C15 N4 C14 C13 -177.3(4) . . . . ?
N3 C13 C14 O5 -156.9(4) . . . . ?
N3 C13 C14 N4 26.1(5) . . . . ?
C14 N4 C15 C16 -70.2(5) . . . . ?
C17 N5 C16 C15 -95.6(5) . . . . ?
N4 C15 C16 N5 -65.8(6) . . . . ?
C18 O7 C17 O6 1.3(8) . . . . ?
C18 O7 C17 N5 179.7(4) . . . . ?
C16 N5 C17 O6 2.5(9) . . . . ?
C16 N5 C17 O7 -175.9(4) . . . . ?
C17 O7 C18 C26 -63.1(7) . . . . ?
C17 O7 C18 C25 62.8(8) . . . . ?
C17 O7 C18 C27 -179.2(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653515
