#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:23:35 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572618.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_1572618
loop_
_publ_author_name
'Haridas, V.'
'Maurya, Govind P.'
'Dutta, Souvik'
_publ_section_title
;
 Designer pseudopeptides: autofluorescent polygonal tubes via
 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       'φ and ω 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/[σ²(Fo²)+(0.0401P)²+0.5535P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.47309(16) 1.28620(18) 0.54061(7) 0.0490(5) Uani 1 1 d . . . . .
O2 O 0.38026(18) 1.38936(17) 0.52022(9) 0.0626(6) Uani 1 1 d . . . . .
O3 O 0.18286(15) 1.11509(16) 0.56586(6) 0.0420(4) Uani 1 1 d . . . . .
O4 O -0.04241(15) 0.86801(14) 0.49654(5) 0.0351(3) Uani 1 1 d . . . . .
N1 N -0.07172(16) 0.97951(15) 0.55554(6) 0.0290(4) Uani 1 1 d . . . . .
H1 H -0.111299 0.979484 0.582906 0.035 Uiso 1 1 calc R U . . .
N2 N 0.19131(16) 1.16269(17) 0.48330(6) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.152560 1.166733 0.456404 0.038 Uiso 1 1 calc R U . . .
N3 N -0.12503(17) 0.78492(15) 0.57354(6) 0.0327(4) Uani 1 1 d . . . . .
H3 H -0.157681 0.796373 0.600887 0.039 Uiso 1 1 calc R U . . .
C1 C 0.4872(2) 1.2750(2) 0.41318(8) 0.0380(5) Uani 1 1 d . . . . .
C2 C 0.5114(3) 1.1874(3) 0.39582(10) 0.0550(7) Uani 1 1 d . . . . .
H2A H 0.447768 1.106376 0.392217 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6282(4) 1.2179(4) 0.38374(13) 0.0745(10) Uani 1 1 d . . . . .
H3A H 0.644583 1.157340 0.371951 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7208(3) 1.3343(5) 0.38853(13) 0.0782(12) Uani 1 1 d . . . . .
H4 H 0.800905 1.354347 0.380066 0.094 Uiso 1 1 calc R U . . .
C5 C 0.6975(3) 1.4224(4) 0.40565(12) 0.0687(9) Uani 1 1 d . . . . .
H5 H 0.761377 1.503407 0.408759 0.082 Uiso 1 1 calc R U . . .
C6 C 0.5808(2) 1.3924(3) 0.41833(9) 0.0488(6) Uani 1 1 d . . . . .
H6 H 0.564957 1.452951 0.430638 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3587(2) 1.2407(2) 0.42441(9) 0.0406(5) Uani 1 1 d . . . . .
H7A H 0.304901 1.174499 0.401234 0.049 Uiso 1 1 calc R U . . .
H7B H 0.348255 1.310808 0.416924 0.049 Uiso 1 1 calc R U . . .
C8 C 0.31880(19) 1.2003(2) 0.47938(8) 0.0305(4) Uani 1 1 d . . . . .
H8 H 0.330496 1.130570 0.487637 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3917(2) 1.3027(2) 0.51590(9) 0.0371(5) Uani 1 1 d . . . . .
C10 C 0.5499(3) 1.3824(4) 0.57549(14) 0.0843(12) Uani 1 1 d . . . . .
H10A H 0.607068 1.362874 0.591678 0.127 Uiso 1 1 calc R U . . .
H10B H 0.500025 1.390776 0.601629 0.127 Uiso 1 1 calc R U . . .
H10C H 0.594535 1.458361 0.556690 0.127 Uiso 1 1 calc R U . . .
C11 C 0.13287(19) 1.12231(17) 0.52703(8) 0.0294(4) Uani 1 1 d . . . . .
C12 C 0.00066(18) 1.09024(18) 0.52726(8) 0.0286(4) Uani 1 1 d . . . . .
H12 H -0.029451 1.079021 0.491457 0.034 Uiso 1 1 calc R U . . .
C13 C -0.07767(19) 0.87594(18) 0.53928(7) 0.0276(4) Uani 1 1 d . . . . .
C14 C -0.1277(2) 0.67323(18) 0.57010(8) 0.0314(4) Uani 1 1 d . . . . .
C15 C -0.1271(2) 0.6187(2) 0.61558(8) 0.0377(5) Uani 1 1 d . . . . .
H15 H -0.124970 0.656559 0.646936 0.045 Uiso 1 1 calc R U . . .
C16 C -0.1296(2) 0.5094(2) 0.61551(9) 0.0451(6) Uani 1 1 d . . . . .
H16 H -0.129424 0.472332 0.646767 0.054 Uiso 1 1 calc R U . . .
C17 C -0.1325(3) 0.4543(2) 0.57012(10) 0.0465(6) Uani 1 1 d . . . . .
H17 H -0.132816 0.379890 0.570022 0.056 Uiso 1 1 calc R U . . .
C18 C -0.1348(3) 0.5074(2) 0.52489(10) 0.0476(6) Uani 1 1 d . . . . .
H18 H -0.137864 0.468524 0.493684 0.057 Uiso 1 1 calc R U . . .
C19 C -0.1328(2) 0.6172(2) 0.52428(9) 0.0405(5) Uani 1 1 d . . . . .
H19 H -0.134944 0.653154 0.492980 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0089(2) 1.19370(19) 0.55186(8) 0.0338(5) Uani 1 1 d . . . . .
H20A H 0.026610 1.208396 0.586382 0.041 Uiso 1 1 calc R U . . .
H20B H 0.039106 1.268028 0.531645 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1366(2) 1.16901(18) 0.55573(9) 0.0334(5) Uani 1 1 d . . . . .
C22 C -0.1957(2) 1.1423(2) 0.60210(10) 0.0451(6) Uani 1 1 d . . . . .
H22 H -0.156078 1.137471 0.631799 0.054 Uiso 1 1 calc R U . . .
C23 C -0.3134(3) 1.1224(3) 0.60554(14) 0.0617(8) Uani 1 1 d . . . . .
H23 H -0.353598 1.103732 0.637437 0.074 Uiso 1 1 calc R U . . .
C24 C -0.3705(3) 1.1298(3) 0.56276(16) 0.0674(9) Uani 1 1 d . . . . .
H24 H -0.450130 1.117165 0.565192 0.081 Uiso 1 1 calc R U . . .
C25 C -0.3138(3) 1.1553(3) 0.51664(14) 0.0606(8) Uani 1 1 d . . . . .
H25 H -0.354452 1.159442 0.487137 0.073 Uiso 1 1 calc R U . . .
C26 C -0.1970(2) 1.1753(2) 0.51271(10) 0.0438(6) Uani 1 1 d . . . . .
H26 H -0.157983 1.193259 0.480545 0.053 Uiso 1 1 calc R U . . .
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
C9 O1 C10 115.2(2) . . ?
C13 N1 C12 119.25(16) . . ?
C11 N2 C8 120.68(18) . . ?
C13 N3 C14 126.95(17) . . ?
C2 C1 C6 119.4(2) . . ?
C2 C1 C7 118.9(2) . . ?
C6 C1 C7 121.6(2) . . ?
C3 C2 C1 119.8(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 119.8(3) . . ?
C4 C5 C6 119.8(3) . . ?
C1 C6 C5 120.4(3) . . ?
C1 C7 C8 114.47(18) . . ?
N2 C8 C9 110.23(17) . . ?
N2 C8 C7 107.90(17) . . ?
C9 C8 C7 110.44(19) . . ?
O2 C9 O1 124.8(2) . . ?
O2 C9 C8 123.7(2) . . ?
O1 C9 C8 111.43(19) . . ?
O3 C11 N2 122.3(2) . . ?
O3 C11 C12 121.53(18) . . ?
N2 C11 C12 116.12(18) . . ?
N1 C12 C11 110.15(16) . . ?
N1 C12 C20 109.85(17) . . ?
C11 C12 C20 108.97(17) . . ?
O4 C13 N3 124.10(18) . . ?
O4 C13 N1 121.50(18) . . ?
N3 C13 N1 114.39(17) . . ?
C15 C14 C19 120.0(2) . . ?
C15 C14 N3 116.73(19) . . ?
C19 C14 N3 123.27(19) . . ?
C16 C15 C14 120.3(2) . . ?
C17 C16 C15 120.0(2) . . ?
C18 C17 C16 119.8(2) . . ?
C17 C18 C19 120.9(2) . . ?
C14 C19 C18 118.9(2) . . ?
C21 C20 C12 113.22(17) . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 C20 120.9(2) . . ?
C26 C21 C20 120.5(2) . . ?
C21 C22 C23 120.5(3) . . ?
C24 C23 C22 119.8(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C26 120.3(3) . . ?
C25 C26 C21 120.4(3) . . ?
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 C9 1.331(3) . ?
O1 C10 1.454(4) . ?
O2 C9 1.194(3) . ?
O3 C11 1.233(3) . ?
O4 C13 1.234(2) . ?
N1 C13 1.358(3) . ?
N1 C12 1.451(3) . ?
N2 C11 1.328(3) . ?
N2 C8 1.455(3) . ?
N3 C13 1.353(3) . ?
N3 C14 1.415(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.382(4) . ?
C1 C7 1.505(3) . ?
C2 C3 1.380(4) . ?
C3 C4 1.369(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.384(4) . ?
C7 C8 1.534(3) . ?
C8 C9 1.512(3) . ?
C11 C12 1.528(3) . ?
C12 C20 1.532(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.387(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.378(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.393(3) . ?
C20 C21 1.505(3) . ?
C21 C22 1.385(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.399(4) . ?
C23 C24 1.371(5) . ?
C24 C25 1.367(5) . ?
C25 C26 1.389(4) . ?
