How are 1,2,3-triazoles accommodated in helical secondary structures?
Ben Haj Salah, Khoubaib; Das, Sanjit; Ruiz, Nicolas; Andreu, Vanessa; Martinez, Jean; Wenger, Emmanuel; Amblard, Muriel; Didierjean, Claude; Legrand, Baptiste; Inguimbert, Nicolas; Organic & biomolecular chemistry 16 (2018) 3576–3583; doi:10.1039/c8ob00686e

data_7156208
_publ_section_title
;
 How are 1,2,3-triazoles accommodated in helical secondary structures?
;
_journal_issue                   19
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3576
_journal_page_last               3583
_journal_paper_doi               10.1039/c8ob00686e
_journal_volume                  16
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_sum            'C78 H133 N19 O19'
_chemical_formula_weight         1641.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.04(2)
_cell_length_b                   33.47(2)
_cell_length_c                   10.300(10)
_cell_measurement_reflns_used    194957
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.613
_cell_measurement_theta_min      1.575
_cell_volume                     10011(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type
;
Beamline FIP BM30a ESRF
Roth, M., Carpentier, P., Kaikati, O., Joly, J., 
Charrault, P., Pirocchi, M., Kahn, R., Fanchon, 
E., Jacquamet, L., Borel, F., Bertoni, A., 
Israel-Gouy, P. & Ferrer, J. L. (2002). 
FIP: a highly automated beamline for 
multiwavelength anomalous diffraction experiments. 
Acta Crystallographica Section D-Biological 
Crystallography 58, 805-814.
;
_diffrn_measurement_method       oscillation
_diffrn_radiation_wavelength     0.920
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            194957
_diffrn_reflns_point_group_measured_fraction_full 0.804
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        32.613
_diffrn_reflns_theta_max         32.613
_diffrn_reflns_theta_min         1.575
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 4641 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         13538
_refine_ls_number_restraints     1008
_refine_ls_restrained_S_all      1.602
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2663
_refine_ls_wR_factor_ref         0.2748
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.747
_reflns_Friedel_fraction_max     0.747
_reflns_number_gt                11792
_reflns_number_total             13538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob00686e2.cif
_cod_data_source_block           khbj314
_cod_depositor_comments
'Adding full bibliography for 7156204--7156209.cif.'
_cod_database_code               7156208
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54672