Solvent assisted structural diversity: supramolecular sheet and double helix of a short aromatic γ-peptide
Sarkar, Rajib; Debnath, Mintu; Maji, Krishnendu; HALDAR, DEBASISH; RSC Adv.  (2015) –; doi:10.1039/C5RA12831E

data_7221967
_publ_section_title
;
 Solvent assisted structural diversity: supramolecular sheet and double
 helix of a short aromatic \g-peptide
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12831E
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C32 H42 N4 O5, C H4 O'
_chemical_formula_sum            'C33 H46 N4 O6'
_chemical_formula_weight         594.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-26
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-07-01 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.37131(17)
_cell_length_b                   25.5346(4)
_cell_length_c                   13.2574(2)
_cell_measurement_reflns_used    14160
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.8650
_cell_measurement_theta_min      2.2040
_cell_volume                     3172.40(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_details
;
  1 omega   48.00   74.00   1.0000    4.5350
omega____ theta____ kappa____ phi______ frames
    -        0.7031  178.0000  150.0000 26

  2 omega   25.00   51.00   1.0000    4.5350
omega____ theta____ kappa____ phi______ frames
    -        0.7031   57.0000    0.0000 26

  3 omega -119.00  -70.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4695  178.0000   90.0000 49

  4 omega  -16.00   10.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4695  -99.0000   90.0000 26

  5 omega   -8.00   27.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4695  -99.0000   30.0000 35

  6 omega  -53.00   71.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       28.8758  -38.0000  -30.0000 124

  7 omega  -51.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       28.8758  -38.0000 -150.0000 114

  8 omega  -51.00   68.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       28.8758  -38.0000   90.0000 119

  9 omega   72.00  117.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       28.8758  178.0000   90.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0032236000
_diffrn_orient_matrix_UB_12      -0.0185133000
_diffrn_orient_matrix_UB_13      0.0398330000
_diffrn_orient_matrix_UB_21      0.0734877000
_diffrn_orient_matrix_UB_22      0.0056445000
_diffrn_orient_matrix_UB_23      0.0067575000
_diffrn_orient_matrix_UB_31      -0.0178204000
_diffrn_orient_matrix_UB_32      0.0199222000
_diffrn_orient_matrix_UB_33      0.0350821000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24929
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280.57
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0383
_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/[\s^2^(Fo^2^)+(0.0564P)^2^+2.1706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                6848
_reflns_number_total             7198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra12831e2.cif
_cod_data_source_block           dh-rs-bmmoac
_cod_original_cell_volume        3172.40(10)
_cod_database_code               7221967
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32