Formation of supramolecular single and double helix-like structures from designed tripeptides
Giri, Rajat Subhra; Mandal, Bhubaneswar; CrystEngComm 21 (2019) 5618–; doi:10.1039/C9CE01168D

data_7233335
_publ_section_title
;
 Formation of supramolecular single and double helix-like structures from
 designed tripeptides
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5618
_journal_paper_doi               10.1039/C9CE01168D
_journal_volume                  21
_journal_year                    2019
_chemical_absolute_configuration S,R
_chemical_formula_moiety         'C25 H31 N3 O6'
_chemical_formula_sum            'C25 H31 N3 O6'
_chemical_formula_weight         469.53
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-01 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                86.861(5)
_cell_angle_beta                 84.758(5)
_cell_angle_gamma                74.072(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3294(6)
_cell_length_b                   9.6074(7)
_cell_length_c                   16.4130(11)
_cell_measurement_reflns_used    3303
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.6120
_cell_measurement_theta_min      2.4870
_cell_volume                     1257.12(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9785
_diffrn_reflns_point_group_measured_fraction_full 0.623
_diffrn_reflns_point_group_measured_fraction_max 0.524
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.823
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.982
_exptl_transmission_factor_min   0.975
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1581P)^2^+0.3367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.200
_reflns_Friedel_fraction_full    0.246
_reflns_Friedel_fraction_max     0.175
_reflns_number_gt                6025
_reflns_number_total             6889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01168d2.cif
_cod_data_source_block           RSG-BOC-G-PHG-D-PHE-OMe
_cod_depositor_comments
'Adding full bibliography for 7233335--7233336.cif.'
_cod_database_code               7233335
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54120