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_7233336
_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         'C24 H29 N3 O6'
_chemical_formula_sum            'C24 H29 N3 O6'
_chemical_formula_weight         455.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                90
_cell_angle_beta                 91.092(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5349(8)
_cell_length_b                   8.8497(3)
_cell_length_c                   14.3748(5)
_cell_measurement_reflns_used    2350
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.3120
_cell_measurement_theta_min      2.9000
_cell_volume                     2357.45(15)
_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 0.875
_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  0.0219
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5011
_diffrn_reflns_point_group_measured_fraction_full 0.802
_diffrn_reflns_point_group_measured_fraction_max 0.670
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.815
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             968.0
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   0.979
_exptl_transmission_factor_min   0.970
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.0(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0546
_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^)+(0.1334P)^2^+3.6901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.440
_reflns_Friedel_fraction_full    0.575
_reflns_Friedel_fraction_max     0.437
_reflns_number_gt                3677
_reflns_number_total             4110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01168d2.cif
_cod_data_source_block           RSG-BOC-G-PHG-DPHG-OME
_cod_depositor_comments
'Adding full bibliography for 7233335--7233336.cif.'
_cod_database_code               7233336
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7265