Designer pseudopeptides: autofluorescent polygonal tubes <i>via</i> Phe-zipper and triple helix.
Haridas, V.; Maurya, Govind P.; Dutta, Souvik; Chemical science 15 (2024) 16908–16916; doi:10.1039/d4sc04023f

data_1572618
_publ_section_title
;
 Designer pseudopeptides: autofluorescent polygonal tubes <i>via</i>
 Phe-zipper and triple helix.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              16908
_journal_page_last               16916
_journal_paper_doi               10.1039/d4sc04023f
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration S
_chemical_formula_moiety         'C26 H27 N3 O4'
_chemical_formula_sum            'C26 H27 N3 O4'
_chemical_formula_weight         445.51
_chemical_name_common            MUFFO
_chemical_name_systematic        MUFFO
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-05-10 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.7958(3)
_cell_length_b                   12.7958(3)
_cell_length_c                   26.2968(12)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.16
_cell_measurement_theta_min      2.40
_cell_volume                     3728.8(2)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            166845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       unk
_exptl_crystal_F_000             1416
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 2113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0401P)^2^+0.5535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4665
_reflns_number_total             5074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04023f2.cif
_cod_data_source_block           FFUrea
_cod_depositor_comments
'Adding full bibliography for 1572616--1572618.cif.'
_cod_database_code               1572618
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              19191
_shelx_hkl_checksum              88520